Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I)

Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substitut...
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Gespeichert in:

Autor*in:	Shimizu, Taka [verfasserIn] Frenking, Gernot

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2011

Schlagwörter:	Diplumbaacetylene Bonding analysis Ab initio calculations DFT calculations

Anmerkung:	© Springer-Verlag 2011

Übergeordnetes Werk:	Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 130(2011), 2-3 vom: 28. Juni, Seite 269-277
Übergeordnetes Werk:	volume:130 ; year:2011 ; number:2-3 ; day:28 ; month:06 ; pages:269-277

Links:	Volltext

DOI / URN:	10.1007/s00214-011-0974-0

Katalog-ID:	SPR002065541

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520			\|a Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface.
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912			\|a GBV_ILN_63
912			\|a GBV_ILN_65
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_74
912			\|a GBV_ILN_90
912			\|a GBV_ILN_95
912			\|a GBV_ILN_100
912			\|a GBV_ILN_101
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_120
912			\|a GBV_ILN_138
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_152
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_171
912			\|a GBV_ILN_187
912			\|a GBV_ILN_206
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_250
912			\|a GBV_ILN_267
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2031
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2057
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2070
912			\|a GBV_ILN_2086
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2093
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2107
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2116
912			\|a GBV_ILN_2118
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912			\|a GBV_ILN_2143
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matchkey_str	article:14322234:2011----::tutrsnbnigiutoop_x
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publishDate	2011
allfields	10.1007/s00214-011-0974-0 doi (DE-627)SPR002065541 (SPR)s00214-011-0974-0-e DE-627 ger DE-627 rakwb eng Shimizu, Taka verfasserin aut Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I) 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2011 Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface. Diplumbaacetylene (dpeaa)DE-He213 Bonding analysis (dpeaa)DE-He213 Ab initio calculations (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Frenking, Gernot aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 130(2011), 2-3 vom: 28. Juni, Seite 269-277 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:130 year:2011 number:2-3 day:28 month:06 pages:269-277 https://dx.doi.org/10.1007/s00214-011-0974-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 130 2011 2-3 28 06 269-277
spelling	10.1007/s00214-011-0974-0 doi (DE-627)SPR002065541 (SPR)s00214-011-0974-0-e DE-627 ger DE-627 rakwb eng Shimizu, Taka verfasserin aut Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I) 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2011 Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface. Diplumbaacetylene (dpeaa)DE-He213 Bonding analysis (dpeaa)DE-He213 Ab initio calculations (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Frenking, Gernot aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 130(2011), 2-3 vom: 28. Juni, Seite 269-277 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:130 year:2011 number:2-3 day:28 month:06 pages:269-277 https://dx.doi.org/10.1007/s00214-011-0974-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 130 2011 2-3 28 06 269-277
allfields_unstemmed	10.1007/s00214-011-0974-0 doi (DE-627)SPR002065541 (SPR)s00214-011-0974-0-e DE-627 ger DE-627 rakwb eng Shimizu, Taka verfasserin aut Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I) 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2011 Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface. Diplumbaacetylene (dpeaa)DE-He213 Bonding analysis (dpeaa)DE-He213 Ab initio calculations (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Frenking, Gernot aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 130(2011), 2-3 vom: 28. Juni, Seite 269-277 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:130 year:2011 number:2-3 day:28 month:06 pages:269-277 https://dx.doi.org/10.1007/s00214-011-0974-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 130 2011 2-3 28 06 269-277
allfieldsGer	10.1007/s00214-011-0974-0 doi (DE-627)SPR002065541 (SPR)s00214-011-0974-0-e DE-627 ger DE-627 rakwb eng Shimizu, Taka verfasserin aut Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I) 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2011 Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface. Diplumbaacetylene (dpeaa)DE-He213 Bonding analysis (dpeaa)DE-He213 Ab initio calculations (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Frenking, Gernot aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 130(2011), 2-3 vom: 28. Juni, Seite 269-277 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:130 year:2011 number:2-3 day:28 month:06 pages:269-277 https://dx.doi.org/10.1007/s00214-011-0974-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 130 2011 2-3 28 06 269-277
allfieldsSound	10.1007/s00214-011-0974-0 doi (DE-627)SPR002065541 (SPR)s00214-011-0974-0-e DE-627 ger DE-627 rakwb eng Shimizu, Taka verfasserin aut Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I) 2011 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2011 Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface. Diplumbaacetylene (dpeaa)DE-He213 Bonding analysis (dpeaa)DE-He213 Ab initio calculations (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Frenking, Gernot aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 130(2011), 2-3 vom: 28. Juni, Seite 269-277 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:130 year:2011 number:2-3 day:28 month:06 pages:269-277 https://dx.doi.org/10.1007/s00214-011-0974-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 130 2011 2-3 28 06 269-277
language	English
source	Enthalten in Theoretical chemistry accounts 130(2011), 2-3 vom: 28. Juni, Seite 269-277 volume:130 year:2011 number:2-3 day:28 month:06 pages:269-277
sourceStr	Enthalten in Theoretical chemistry accounts 130(2011), 2-3 vom: 28. Juni, Seite 269-277 volume:130 year:2011 number:2-3 day:28 month:06 pages:269-277
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Diplumbaacetylene Bonding analysis Ab initio calculations DFT calculations
isfreeaccess_bool	false
container_title	Theoretical chemistry accounts
authorswithroles_txt_mv	Shimizu, Taka @@aut@@ Frenking, Gernot @@aut@@
publishDateDaySort_date	2011-06-28T00:00:00Z
hierarchy_top_id	25490971X
id	SPR002065541
language_de	englisch
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author	Shimizu, Taka
spellingShingle	Shimizu, Taka misc Diplumbaacetylene misc Bonding analysis misc Ab initio calculations misc DFT calculations Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I)
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topic_title	Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I) Diplumbaacetylene (dpeaa)DE-He213 Bonding analysis (dpeaa)DE-He213 Ab initio calculations (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213
topic	misc Diplumbaacetylene misc Bonding analysis misc Ab initio calculations misc DFT calculations
topic_unstemmed	misc Diplumbaacetylene misc Bonding analysis misc Ab initio calculations misc DFT calculations
topic_browse	misc Diplumbaacetylene misc Bonding analysis misc Ab initio calculations misc DFT calculations
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
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title	Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I)
ctrlnum	(DE-627)SPR002065541 (SPR)s00214-011-0974-0-e
title_full	Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I)
author_sort	Shimizu, Taka
journal	Theoretical chemistry accounts
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author_browse	Shimizu, Taka Frenking, Gernot
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format_se	Elektronische Aufsätze
author-letter	Shimizu, Taka
doi_str_mv	10.1007/s00214-011-0974-0
title_sort	structures and bonding situation of $ pb_{2} %$ x_{2} $ (x = h, f, cl, br and i)
title_auth	Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I)
abstract	Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface. © Springer-Verlag 2011
abstractGer	Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface. © Springer-Verlag 2011
abstract_unstemmed	Abstract Quantum chemical calculations using DFT (BP86) and ab initio methods (MP2, MP4 and CCSD(T)) have been carried out for the title compounds. The nature of the Pb–Pb interactions has been investigated with an energy decomposition analysis. The energy minimum structures of the halogen substituted $ Pb_{2} %$ X_{2} $ molecules possess a doubly bridged butterfly geometry A like the parent system $ Pb_{2} %$ H_{2} $. The unusual geometry can be explained with the interactions between PbX fragments in the X2Π ground state which leads to one Pb–Pb electron-sharing σ bond and two donor–acceptor bonds between the Pb–X bonds as donor and vacant p(π) AOs of Pb. The energy difference between the equilibrium form A and the linear structure XPb≡PbX (E) which is a second-order saddle point is much higher when X is a halogen atom than for X = H. This is because the a4$ Σ^{−} $ ← X2Π excitation energies of PbX (X = F–I) are higher than for PbH. The structural isomers B, D1, D2, E, F1, F2 and G of $ Pb_{2} %$ X_{2} $ are no minima on the potential energy surface. © Springer-Verlag 2011
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title_short	Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I)
url	https://dx.doi.org/10.1007/s00214-011-0974-0
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up_date	2024-07-04T01:40:22.823Z
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Structures and bonding situation of $ Pb_{2} %$ X_{2} $ (X = H, F, Cl, Br and I)

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