<b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<

Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub&...
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Autor*in:	E. Vessally [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2009

Schlagwörter:	C C C Singlet-triplet gaps Stability

Übergeordnetes Werk:	In: Bulletin of the Chemical Society of Ethiopia - Chemical Society of Ethiopia, 2017, 23(2009), 2, Seite 223-229
Übergeordnetes Werk:	volume:23 ; year:2009 ; number:2 ; pages:223-229

Links:	Link aufrufen Link aufrufen Journal toc Journal toc

Katalog-ID:	DOAJ013468278

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245	1	0	\|a <b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<
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matchkey_str	article:1726801X:2009----::teigetiltnryaidvlntreiensvnebrdylcsbsbsbsbcu4uhu4um
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allfields	(DE-627)DOAJ013468278 (DE-599)DOAJ25e4019e5312465f9e78b872d503c117 DE-627 ger DE-627 rakwb eng QD1-999 E. Vessally verfasserin aut <b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b< 2009 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed. C<sub<2</sub<H<sub<2</sub<M C<sub<4</sub<H<sub<4</sub<M C<sub<6</sub<H<sub<6</sub<M Singlet-triplet gaps Stability Chemistry In Bulletin of the Chemical Society of Ethiopia Chemical Society of Ethiopia, 2017 23(2009), 2, Seite 223-229 (DE-627)358952549 (DE-600)2097332-9 1726801X nnns volume:23 year:2009 number:2 pages:223-229 https://doaj.org/article/25e4019e5312465f9e78b872d503c117 kostenfrei http://www.ajol.info/index.php/bcse/article/view/44965 kostenfrei https://doaj.org/toc/1011-3924 Journal toc kostenfrei https://doaj.org/toc/1726-801X Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 23 2009 2 223-229
spelling	(DE-627)DOAJ013468278 (DE-599)DOAJ25e4019e5312465f9e78b872d503c117 DE-627 ger DE-627 rakwb eng QD1-999 E. Vessally verfasserin aut <b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b< 2009 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed. C<sub<2</sub<H<sub<2</sub<M C<sub<4</sub<H<sub<4</sub<M C<sub<6</sub<H<sub<6</sub<M Singlet-triplet gaps Stability Chemistry In Bulletin of the Chemical Society of Ethiopia Chemical Society of Ethiopia, 2017 23(2009), 2, Seite 223-229 (DE-627)358952549 (DE-600)2097332-9 1726801X nnns volume:23 year:2009 number:2 pages:223-229 https://doaj.org/article/25e4019e5312465f9e78b872d503c117 kostenfrei http://www.ajol.info/index.php/bcse/article/view/44965 kostenfrei https://doaj.org/toc/1011-3924 Journal toc kostenfrei https://doaj.org/toc/1726-801X Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 23 2009 2 223-229
allfields_unstemmed	(DE-627)DOAJ013468278 (DE-599)DOAJ25e4019e5312465f9e78b872d503c117 DE-627 ger DE-627 rakwb eng QD1-999 E. Vessally verfasserin aut <b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b< 2009 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed. C<sub<2</sub<H<sub<2</sub<M C<sub<4</sub<H<sub<4</sub<M C<sub<6</sub<H<sub<6</sub<M Singlet-triplet gaps Stability Chemistry In Bulletin of the Chemical Society of Ethiopia Chemical Society of Ethiopia, 2017 23(2009), 2, Seite 223-229 (DE-627)358952549 (DE-600)2097332-9 1726801X nnns volume:23 year:2009 number:2 pages:223-229 https://doaj.org/article/25e4019e5312465f9e78b872d503c117 kostenfrei http://www.ajol.info/index.php/bcse/article/view/44965 kostenfrei https://doaj.org/toc/1011-3924 Journal toc kostenfrei https://doaj.org/toc/1726-801X Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 23 2009 2 223-229
allfieldsGer	(DE-627)DOAJ013468278 (DE-599)DOAJ25e4019e5312465f9e78b872d503c117 DE-627 ger DE-627 rakwb eng QD1-999 E. Vessally verfasserin aut <b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b< 2009 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed. C<sub<2</sub<H<sub<2</sub<M C<sub<4</sub<H<sub<4</sub<M C<sub<6</sub<H<sub<6</sub<M Singlet-triplet gaps Stability Chemistry In Bulletin of the Chemical Society of Ethiopia Chemical Society of Ethiopia, 2017 23(2009), 2, Seite 223-229 (DE-627)358952549 (DE-600)2097332-9 1726801X nnns volume:23 year:2009 number:2 pages:223-229 https://doaj.org/article/25e4019e5312465f9e78b872d503c117 kostenfrei http://www.ajol.info/index.php/bcse/article/view/44965 kostenfrei https://doaj.org/toc/1011-3924 Journal toc kostenfrei https://doaj.org/toc/1726-801X Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 23 2009 2 223-229
allfieldsSound	(DE-627)DOAJ013468278 (DE-599)DOAJ25e4019e5312465f9e78b872d503c117 DE-627 ger DE-627 rakwb eng QD1-999 E. Vessally verfasserin aut <b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b< 2009 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed. C<sub<2</sub<H<sub<2</sub<M C<sub<4</sub<H<sub<4</sub<M C<sub<6</sub<H<sub<6</sub<M Singlet-triplet gaps Stability Chemistry In Bulletin of the Chemical Society of Ethiopia Chemical Society of Ethiopia, 2017 23(2009), 2, Seite 223-229 (DE-627)358952549 (DE-600)2097332-9 1726801X nnns volume:23 year:2009 number:2 pages:223-229 https://doaj.org/article/25e4019e5312465f9e78b872d503c117 kostenfrei http://www.ajol.info/index.php/bcse/article/view/44965 kostenfrei https://doaj.org/toc/1011-3924 Journal toc kostenfrei https://doaj.org/toc/1726-801X Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 23 2009 2 223-229
language	English
source	In Bulletin of the Chemical Society of Ethiopia 23(2009), 2, Seite 223-229 volume:23 year:2009 number:2 pages:223-229
sourceStr	In Bulletin of the Chemical Society of Ethiopia 23(2009), 2, Seite 223-229 volume:23 year:2009 number:2 pages:223-229
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	C<sub<2</sub<H<sub<2</sub<M C<sub<4</sub<H<sub<4</sub<M C<sub<6</sub<H<sub<6</sub<M Singlet-triplet gaps Stability Chemistry
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container_title	Bulletin of the Chemical Society of Ethiopia
authorswithroles_txt_mv	E. Vessally @@aut@@
publishDateDaySort_date	2009-01-01T00:00:00Z
hierarchy_top_id	358952549
id	DOAJ013468278
language_de	englisch
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Vessally</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a"><b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2009</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. 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callnumber-first	Q - Science
author	E. Vessally
spellingShingle	E. Vessally misc QD1-999 misc C<sub<2</sub<H<sub<2</sub<M misc C<sub<4</sub<H<sub<4</sub<M misc C<sub<6</sub<H<sub<6</sub<M misc Singlet-triplet gaps misc Stability misc Chemistry <b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<
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topic_title	QD1-999 <b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b< C<sub<2</sub<H<sub<2</sub<M C<sub<4</sub<H<sub<4</sub<M C<sub<6</sub<H<sub<6</sub<M Singlet-triplet gaps Stability
topic	misc QD1-999 misc C<sub<2</sub<H<sub<2</sub<M misc C<sub<4</sub<H<sub<4</sub<M misc C<sub<6</sub<H<sub<6</sub<M misc Singlet-triplet gaps misc Stability misc Chemistry
topic_unstemmed	misc QD1-999 misc C<sub<2</sub<H<sub<2</sub<M misc C<sub<4</sub<H<sub<4</sub<M misc C<sub<6</sub<H<sub<6</sub<M misc Singlet-triplet gaps misc Stability misc Chemistry
topic_browse	misc QD1-999 misc C<sub<2</sub<H<sub<2</sub<M misc C<sub<4</sub<H<sub<4</sub<M misc C<sub<6</sub<H<sub<6</sub<M misc Singlet-triplet gaps misc Stability misc Chemistry
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title	<b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<
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title_full	<b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<
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title_sort	<b<the singlet-triplet energy gap in divalent three, five and seven-membered cyclic c<sub<2</sub<h<sub<2</sub<m, c<sub<4</sub<h<sub<4</sub<m and c<sub<6</sub<h<sub<6</sub<m (m = c, si, ge, sn and pb)</b<
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title_auth	<b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<
abstract	Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed.
abstractGer	Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed.
abstract_unstemmed	Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. The geometrical parameters are calculated and discussed.
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title_short	<b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<
url	https://doaj.org/article/25e4019e5312465f9e78b872d503c117 http://www.ajol.info/index.php/bcse/article/view/44965 https://doaj.org/toc/1011-3924 https://doaj.org/toc/1726-801X
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Vessally</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a"><b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2009</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Total energy gaps, ∆E<sub<t–s</sub<, enthalpy gaps, ∆H<sub<t–s</sub<, and Gibbs free energy gaps, ∆G<sub<t–s</sub<, between singlet (s) and triplet (t) states were calculated for three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn and Pb) at B3LYP/6-311++G**. The singlet-triplet free energy gaps, ∆G<sub<t–s</sub<, for C<sub<2</sub<H<sub<2</sub<M (M = C, Si, Ge, Sn and Pb) are found to be increased in the order: C<sub<2</sub<H<sub<2</sub<Si < C<sub<2</sub<H<sub<2</sub<C < C<sub<2</sub<H<sub<2</sub<Ge < C<sub<2</sub<H<sub<2</sub<Sn < C<sub<2</sub<H<sub<2</sub<Pb. The ∆G<sub<t–s</sub< of C<sub<4</sub<H<sub<4</sub<M are found to be increased in the order: C<sub<4</sub<H<sub<4</sub<Pb < C<sub<4</sub<H<sub<4</sub<Sn < C<sub<4</sub<H<sub<4</sub<Ge < C<sub<4</sub<H<sub<4</sub<Si < C<sub<4</sub<H<sub<4</sub<C. Also, the ∆G<sub<t–s</sub< of C<sub<6</sub<H<sub<6</sub<M are determined in the order: C<sub<6</sub<H<sub<6</sub<Pb < C<sub<6</sub<H<sub<6</sub<Ge ≥ C<sub<6</sub<H<sub<6</sub<Sn < C<sub<6</sub<H<sub<6</sub<Si < C<sub<6</sub<H<sub<6</sub<C. The most stable conformers of C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M are proposed for both the singlet and triplet states. Nuclear independent chemical shifts (NICS) calculations were carried out for determination of aromatic character. 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<b<The singlet-triplet energy gap in divalent three, five and seven-membered cyclic C<sub<2</sub<H<sub<2</sub<M, C<sub<4</sub<H<sub<4</sub<M and C<sub<6</sub<H<sub<6</sub<M (M = C, Si, Ge, Sn AND Pb)</b<

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