Literature DB >> 15065281

The magnitude of hyperconjugation in ethane: a perspective from ab initio valence bond theory.

Yirong Mo1, Wei Wu, Lingchun Song, Menghai Lin, Qianer Zhang, Jiali Gao.   

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Year:  2004        PMID： 15065281     DOI： 10.1002/anie.200352931

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  15 in total

1.  Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect.

Authors:  Yirong Mo
Journal:  Nat Chem       Date:  2010-07-04       Impact factor: 24.427

2.  Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle.

Authors:  Shubin Liu; Niranjan Govind; Lee G Pedersen
Journal:  J Chem Phys       Date:  2008-09-07       Impact factor: 3.488

3.  Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces.

Authors:  Alessandro Cembran; Lingchun Song; Yirong Mo; Jiali Gao
Journal:  J Chem Theory Comput       Date:  2009-10-13       Impact factor: 6.006

4.  A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.

Authors:  Alessandro Cembran; Apirak Payaka; Yen-Lin Lin; Wangshen Xie; Yirong Mo; Lingchun Song; Jiali Gao
Journal:  J Chem Theory Comput       Date:  2010-07-13       Impact factor: 6.006

5.  On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory.

Authors:  Lingchun Song; Jiali Gao
Journal:  J Phys Chem A       Date:  2008-12-18       Impact factor: 2.781

6.  Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.

Authors:  Miho Isegawa; Luke Fiedler; Hannah R Leverentz; Yingjie Wang; Santhanamoorthi Nachimuthu; Jiali Gao; Donald G Truhlar
Journal:  J Chem Theory Comput       Date:  2013-01-08       Impact factor: 6.006

7.  On the large σ-hyperconjugation in alkanes and alkenes.

Authors:  Judy I-Chia Wu; Changwei Wang; William Chadwick McKee; Paul von Ragué Schleyer; Wei Wu; Yirong Mo
Journal:  J Mol Model       Date:  2014-06-10       Impact factor: 1.810

8.  An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane.

Authors:  Lingchun Song; Yirong Mo; Jiali Gao
Journal:  J Chem Theory Comput       Date:  2009-01-01       Impact factor: 6.006

9.  Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane.

Authors:  Rosendo Valero; Lingchun Song; Jiali Gao; Donald G Truhlar
Journal:  J Chem Theory Comput       Date:  2009-01-01       Impact factor: 6.006

10.  Hyperconjugation in Carbocations, a BLW Study with DFT approximation.

Authors:  Zakaria Alamiddine; Stéphane Humbel
Journal:  Front Chem       Date:  2014-01-07       Impact factor: 5.221
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