The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM

We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-ef...
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Autor*in:	Yuting Peng [verfasserIn] Wenjing Yu [verfasserIn] Xinxin Feng [verfasserIn] Tianlv Xu [verfasserIn] Herbert Früchtl [verfasserIn] Tanja van Mourik [verfasserIn] Steven R. Kirk [verfasserIn] Samantha Jenkins [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	QTAIM NG-QTAIM cis-effect dihaloethene dihalodiazene

Übergeordnetes Werk:	In: Molecules - MDPI AG, 2003, 27(2022), 18, p 6099
Übergeordnetes Werk:	volume:27 ; year:2022 ; number:18, p 6099

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/molecules27186099

Katalog-ID:	DOAJ084805323

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520			\|a We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available.
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allfields	10.3390/molecules27186099 doi (DE-627)DOAJ084805323 (DE-599)DOAJcf66546101bd4b3d8433ffdd6de38e50 DE-627 ger DE-627 rakwb eng QD241-441 Yuting Peng verfasserin aut The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available. QTAIM NG-QTAIM cis-effect dihaloethene dihalodiazene Organic chemistry Wenjing Yu verfasserin aut Xinxin Feng verfasserin aut Tianlv Xu verfasserin aut Herbert Früchtl verfasserin aut Tanja van Mourik verfasserin aut Steven R. Kirk verfasserin aut Samantha Jenkins verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 6099 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 6099 https://doi.org/10.3390/molecules27186099 kostenfrei https://doaj.org/article/cf66546101bd4b3d8433ffdd6de38e50 kostenfrei https://www.mdpi.com/1420-3049/27/18/6099 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 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 27 2022 18, p 6099
spelling	10.3390/molecules27186099 doi (DE-627)DOAJ084805323 (DE-599)DOAJcf66546101bd4b3d8433ffdd6de38e50 DE-627 ger DE-627 rakwb eng QD241-441 Yuting Peng verfasserin aut The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available. QTAIM NG-QTAIM cis-effect dihaloethene dihalodiazene Organic chemistry Wenjing Yu verfasserin aut Xinxin Feng verfasserin aut Tianlv Xu verfasserin aut Herbert Früchtl verfasserin aut Tanja van Mourik verfasserin aut Steven R. Kirk verfasserin aut Samantha Jenkins verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 6099 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 6099 https://doi.org/10.3390/molecules27186099 kostenfrei https://doaj.org/article/cf66546101bd4b3d8433ffdd6de38e50 kostenfrei https://www.mdpi.com/1420-3049/27/18/6099 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 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 27 2022 18, p 6099
allfields_unstemmed	10.3390/molecules27186099 doi (DE-627)DOAJ084805323 (DE-599)DOAJcf66546101bd4b3d8433ffdd6de38e50 DE-627 ger DE-627 rakwb eng QD241-441 Yuting Peng verfasserin aut The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available. QTAIM NG-QTAIM cis-effect dihaloethene dihalodiazene Organic chemistry Wenjing Yu verfasserin aut Xinxin Feng verfasserin aut Tianlv Xu verfasserin aut Herbert Früchtl verfasserin aut Tanja van Mourik verfasserin aut Steven R. Kirk verfasserin aut Samantha Jenkins verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 6099 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 6099 https://doi.org/10.3390/molecules27186099 kostenfrei https://doaj.org/article/cf66546101bd4b3d8433ffdd6de38e50 kostenfrei https://www.mdpi.com/1420-3049/27/18/6099 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 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 27 2022 18, p 6099
allfieldsGer	10.3390/molecules27186099 doi (DE-627)DOAJ084805323 (DE-599)DOAJcf66546101bd4b3d8433ffdd6de38e50 DE-627 ger DE-627 rakwb eng QD241-441 Yuting Peng verfasserin aut The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available. QTAIM NG-QTAIM cis-effect dihaloethene dihalodiazene Organic chemistry Wenjing Yu verfasserin aut Xinxin Feng verfasserin aut Tianlv Xu verfasserin aut Herbert Früchtl verfasserin aut Tanja van Mourik verfasserin aut Steven R. Kirk verfasserin aut Samantha Jenkins verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 6099 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 6099 https://doi.org/10.3390/molecules27186099 kostenfrei https://doaj.org/article/cf66546101bd4b3d8433ffdd6de38e50 kostenfrei https://www.mdpi.com/1420-3049/27/18/6099 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 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 27 2022 18, p 6099
allfieldsSound	10.3390/molecules27186099 doi (DE-627)DOAJ084805323 (DE-599)DOAJcf66546101bd4b3d8433ffdd6de38e50 DE-627 ger DE-627 rakwb eng QD241-441 Yuting Peng verfasserin aut The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available. QTAIM NG-QTAIM cis-effect dihaloethene dihalodiazene Organic chemistry Wenjing Yu verfasserin aut Xinxin Feng verfasserin aut Tianlv Xu verfasserin aut Herbert Früchtl verfasserin aut Tanja van Mourik verfasserin aut Steven R. Kirk verfasserin aut Samantha Jenkins verfasserin aut In Molecules MDPI AG, 2003 27(2022), 18, p 6099 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:27 year:2022 number:18, p 6099 https://doi.org/10.3390/molecules27186099 kostenfrei https://doaj.org/article/cf66546101bd4b3d8433ffdd6de38e50 kostenfrei https://www.mdpi.com/1420-3049/27/18/6099 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 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 27 2022 18, p 6099
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callnumber-first	Q - Science
author	Yuting Peng
spellingShingle	Yuting Peng misc QD241-441 misc QTAIM misc NG-QTAIM misc cis-effect misc dihaloethene misc dihalodiazene misc Organic chemistry The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM
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topic_title	QD241-441 The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM QTAIM NG-QTAIM cis-effect dihaloethene dihalodiazene
topic	misc QD241-441 misc QTAIM misc NG-QTAIM misc cis-effect misc dihaloethene misc dihalodiazene misc Organic chemistry
topic_unstemmed	misc QD241-441 misc QTAIM misc NG-QTAIM misc cis-effect misc dihaloethene misc dihalodiazene misc Organic chemistry
topic_browse	misc QD241-441 misc QTAIM misc NG-QTAIM misc cis-effect misc dihaloethene misc dihalodiazene misc Organic chemistry
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title	The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM
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author_browse	Yuting Peng Wenjing Yu Xinxin Feng Tianlv Xu Herbert Früchtl Tanja van Mourik Steven R. Kirk Samantha Jenkins
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title_sort	<i<cis</i<-effect explained using next-generation qtaim
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title_auth	The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM
abstract	We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available.
abstractGer	We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available.
abstract_unstemmed	We used next-generation QTAIM (NG-QTAIM) to explain the <i<cis</i<-effect for two families of molecules: C<sub<2</sub<X<sub<2</sub< (X = H, F, Cl) and N<sub<2</sub<X<sub<2</sub< (X = H, F, Cl). We explained why the <i<cis</i<-effect is the exception rather than the rule. This was undertaken by tracking the motion of the bond critical point (<i<BCP</i<) of the stress tensor trajectories T<sub<σ</sub<(<i<s</i<) used to sample the U<sub<σ</sub<-space cis- and trans-characteristics. The T<sub<σ</sub<(s) were constructed by subjecting the C1-C2 BCP and N1-N2 BCP to torsions ± θ and summing all possible T<sub<σ</sub<(s) from the bonding environment. During this process, care was taken to fully account for multi-reference effects. We associated bond-bending and bond-twisting components of the T<sub<σ</sub<(s) with <i<cis-</i< and <i<trans-</i<characteristics, respectively, based on the relative ease of motion of the electronic charge density <i<ρ</i<(<b<r<sub<b</sub<</b<). Qualitative agreement is found with existing experimental data and predictions are made where experimental data is not available.
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title_short	The <i<Cis</i<-Effect Explained Using Next-Generation QTAIM
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author2	Wenjing Yu Xinxin Feng Tianlv Xu Herbert Früchtl Tanja van Mourik Steven R. Kirk Samantha Jenkins
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up_date	2024-07-04T00:37:19.994Z
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