THEORETICAL STUDY OF THE [Fe(en)<sub<2</sub<(NCS)<sub<2</sub<] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS

Quantum chemical studies have been carried out on the Fe(en)2(NCS)2 (en = ethylenediamine) complex both in low and high spin states (S = 0 and S = 2) using hybrid exchange-correlation functional (B3LYP) and non-hybrid method (BLYP). Calculations were performed in vacuum and in methanol to study the...
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Autor*in:	Yusthinus T. Male [verfasserIn] Djulia Onggo [verfasserIn] Muhamad A. Martoprawiro [verfasserIn] Ismunandar Ismunandar [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2010

Übergeordnetes Werk:	In: Indonesian Journal of Chemistry - Department of Chemistry, Universitas Gadjah Mada, 2017, 9(2010), 3, Seite 432-436
Übergeordnetes Werk:	volume:9 ; year:2010 ; number:3 ; pages:432-436

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc Journal toc

DOI / URN:	10.22146/ijc.21511

Katalog-ID:	DOAJ060498633

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spelling	10.22146/ijc.21511 doi (DE-627)DOAJ060498633 (DE-599)DOAJaae0fca6e9fc4ac8bb9e256fbef395ca DE-627 ger DE-627 rakwb eng QD1-999 Yusthinus T. Male verfasserin aut THEORETICAL STUDY OF THE [Fe(en)<sub<2</sub<(NCS)<sub<2</sub<] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS 2010 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Quantum chemical studies have been carried out on the Fe(en)2(NCS)2 (en = ethylenediamine) complex both in low and high spin states (S = 0 and S = 2) using hybrid exchange-correlation functional (B3LYP) and non-hybrid method (BLYP). Calculations were performed in vacuum and in methanol to study the effect of cis-trans geometry on the structure and energy difference between low-spin (LS) and high-spin (HS) states of iron (II) complexes. Full geometry optimizations of the complexes show that hybrid method consistently gives higher energy difference between LS and HS states than the nonhybrid methods. Calculations with reparameterized density functional theory that showed more reasonable electronic energy splittings in previous research was also carried out. In addition, the computational study of Fe(en)2(NCS)2 in vacuum and methanol with PCM method showed that the complexes tend to adopt cis geometry. This geometry showed much less charge transfer in the substitutions of NCS- ligands compare to trans geometry. Keywords: Electronic structure, spin states, density functional, frontiers orbitals Chemistry Djulia Onggo verfasserin aut Muhamad A. Martoprawiro verfasserin aut Ismunandar Ismunandar verfasserin aut In Indonesian Journal of Chemistry Department of Chemistry, Universitas Gadjah Mada, 2017 9(2010), 3, Seite 432-436 (DE-627)176061114X 24601578 nnns volume:9 year:2010 number:3 pages:432-436 https://doi.org/10.22146/ijc.21511 kostenfrei https://doaj.org/article/aae0fca6e9fc4ac8bb9e256fbef395ca kostenfrei https://jurnal.ugm.ac.id/ijc/article/view/21511 kostenfrei https://doaj.org/toc/1411-9420 Journal toc kostenfrei https://doaj.org/toc/2460-1578 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 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 9 2010 3 432-436
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callnumber-first	Q - Science
author	Yusthinus T. Male
spellingShingle	Yusthinus T. Male misc QD1-999 misc Chemistry THEORETICAL STUDY OF THE [Fe(en)<sub<2</sub<(NCS)<sub<2</sub<] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS
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title	THEORETICAL STUDY OF THE [Fe(en)<sub<2</sub<(NCS)<sub<2</sub<] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS
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title_full	THEORETICAL STUDY OF THE [Fe(en)<sub<2</sub<(NCS)<sub<2</sub<] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS
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title_sort	theoretical study of the [fe(en)<sub<2</sub<(ncs)<sub<2</sub<] complex with reparameterized density functionals
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title_auth	THEORETICAL STUDY OF THE [Fe(en)<sub<2</sub<(NCS)<sub<2</sub<] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS
abstract	Quantum chemical studies have been carried out on the Fe(en)2(NCS)2 (en = ethylenediamine) complex both in low and high spin states (S = 0 and S = 2) using hybrid exchange-correlation functional (B3LYP) and non-hybrid method (BLYP). Calculations were performed in vacuum and in methanol to study the effect of cis-trans geometry on the structure and energy difference between low-spin (LS) and high-spin (HS) states of iron (II) complexes. Full geometry optimizations of the complexes show that hybrid method consistently gives higher energy difference between LS and HS states than the nonhybrid methods. Calculations with reparameterized density functional theory that showed more reasonable electronic energy splittings in previous research was also carried out. In addition, the computational study of Fe(en)2(NCS)2 in vacuum and methanol with PCM method showed that the complexes tend to adopt cis geometry. This geometry showed much less charge transfer in the substitutions of NCS- ligands compare to trans geometry. Keywords: Electronic structure, spin states, density functional, frontiers orbitals
abstractGer	Quantum chemical studies have been carried out on the Fe(en)2(NCS)2 (en = ethylenediamine) complex both in low and high spin states (S = 0 and S = 2) using hybrid exchange-correlation functional (B3LYP) and non-hybrid method (BLYP). Calculations were performed in vacuum and in methanol to study the effect of cis-trans geometry on the structure and energy difference between low-spin (LS) and high-spin (HS) states of iron (II) complexes. Full geometry optimizations of the complexes show that hybrid method consistently gives higher energy difference between LS and HS states than the nonhybrid methods. Calculations with reparameterized density functional theory that showed more reasonable electronic energy splittings in previous research was also carried out. In addition, the computational study of Fe(en)2(NCS)2 in vacuum and methanol with PCM method showed that the complexes tend to adopt cis geometry. This geometry showed much less charge transfer in the substitutions of NCS- ligands compare to trans geometry. Keywords: Electronic structure, spin states, density functional, frontiers orbitals
abstract_unstemmed	Quantum chemical studies have been carried out on the Fe(en)2(NCS)2 (en = ethylenediamine) complex both in low and high spin states (S = 0 and S = 2) using hybrid exchange-correlation functional (B3LYP) and non-hybrid method (BLYP). Calculations were performed in vacuum and in methanol to study the effect of cis-trans geometry on the structure and energy difference between low-spin (LS) and high-spin (HS) states of iron (II) complexes. Full geometry optimizations of the complexes show that hybrid method consistently gives higher energy difference between LS and HS states than the nonhybrid methods. Calculations with reparameterized density functional theory that showed more reasonable electronic energy splittings in previous research was also carried out. In addition, the computational study of Fe(en)2(NCS)2 in vacuum and methanol with PCM method showed that the complexes tend to adopt cis geometry. This geometry showed much less charge transfer in the substitutions of NCS- ligands compare to trans geometry. Keywords: Electronic structure, spin states, density functional, frontiers orbitals
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title_short	THEORETICAL STUDY OF THE [Fe(en)<sub<2</sub<(NCS)<sub<2</sub<] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS
url	https://doi.org/10.22146/ijc.21511 https://doaj.org/article/aae0fca6e9fc4ac8bb9e256fbef395ca https://jurnal.ugm.ac.id/ijc/article/view/21511 https://doaj.org/toc/1411-9420 https://doaj.org/toc/2460-1578
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score	7.401636

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THEORETICAL STUDY OF THE [Fe(en)<sub<2</sub<(NCS)<sub<2</sub<] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS

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