Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory

Tetrahedron ◽  
2018 ◽  
Vol 74 (37) ◽  
pp. 4791-4798 ◽  
Author(s):  
Huaiyu Zhang ◽  
Wei Wu ◽  
Yirong Mo
Keyword(s):  
Ab Initio ◽  
Valence Bond ◽  
Valence Bond Theory ◽  
Bond Theory

New problems for ab-initio valence bond theory

2009 ◽  
Vol 20 (S15) ◽  
pp. 225-229
Author(s):  
Massimo Simonetta ◽  
Mario Raimondi ◽  
Gian Franco Tantardini
Keyword(s):  
Ab Initio ◽  
Valence Bond ◽  
Valence Bond Theory ◽  
Bond Theory

ELECTRONIC DELOCALIZATION: A QUANTITATIVE STUDY FROM MODERN AB INITIO VALENCE BOND THEORY

2002 ◽  
Vol 01 (01) ◽  
pp. 137-151 ◽  
Author(s):  
YIRONG MO ◽  
LINGCHUN SONG ◽  
WEI WU ◽  
ZEXING CAO ◽  
QIANER ZHANG
Keyword(s):  
Ab Initio ◽  
Valence Bond ◽  
Free Valence ◽  
Matrix Elements ◽  
Resonance Theory ◽  
Valence Bond Theory ◽  
Quantitative Level ◽  
Electronic Delocalization ◽  
Bond Theory ◽  
Overlap Matrix

An ab initio spin-free valence bond code called Xiamen-99 has been developed based on an efficient algorithm called paired-permanent-determinant approach, where Hamiltonian and overlap matrix elements are expressed in terms of paired-permanent-determinants. With this tool, we probed the electronic delocalization phenomenon in a few typical examples including benzene, formamide and ethane. Our computations revealed that ab initio valence bond methods are able to estimate the energetic contribution from the delocalization effect to the stabilization of molecules, thus pave the way to illuminate the resonance theory at the quantitative level. In particular, we analyzed the cyclic electronic delocalization in benzene and showed that different understandings on the resonance may originate from the different usage of one-electron orbitals in the valence bond theory. Our investigation into the hyperconjugative interaction in ethane demonstrated that the hyperconjugation effect is not the dominating factor in the preference of the staggered conformer of ethane.

AB initio valence bond theory

1985 ◽  
Vol 2 (4) ◽  
pp. 171-216 ◽  
Author(s):  
M. Raimondi ◽  
M. Simonetta ◽  
G.F. Tantardini
Keyword(s):  
Ab Initio ◽  
Valence Bond ◽  
Valence Bond Theory ◽  
Bond Theory

The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory

2004 ◽  
Vol 43 (15) ◽  
pp. 1986-1990 ◽  
Author(s):  
Yirong Mo ◽  
Wei Wu ◽  
Lingchun Song ◽  
Menghai Lin ◽  
Qianer Zhang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Valence Bond ◽  
Valence Bond Theory ◽  
Bond Theory

Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab Initio Valence Bond Theory

2016 ◽  
Vol 120 (17) ◽  
pp. 2749-2756 ◽  
Author(s):  
Xin Chang ◽  
Yang Zhang ◽  
Xinzhen Weng ◽  
Peifeng Su ◽  
Wei Wu ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Valence Bond ◽  
Valence Bond Theory ◽  
Bond Theory

Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids

2016 ◽  
Vol 18 (23) ◽  
pp. 15783-15790 ◽  
Author(s):  
Amol Baliram Patil ◽  
Bhalchandra Mahadeo Bhanage
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Ab Initio ◽  
Valence Bond ◽  
Typical Characteristic ◽  
Protic Ionic Liquids ◽  
Valence Bond Theory ◽  
Bond Theory ◽  
Anion Interaction ◽  
Charge Shift

Modern ab initio valence bond theory investigation of protic ionic liquids reveals that charge shift bonding is a typical characteristic of ionic liquid cation–anion interaction.

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