Literature DB >> 18597526

On the cooperativity of cation-pi and hydrogen bonding interactions.

Dolly Vijay, Hendrik Zipse, G Narahari Sastry.   

Abstract

Quantum chemical calculations are performed to gauge the effect of cation-pi and hydrogen bonding interactions on each other. M-phenol-acceptor (M = Li (+) and Mg (2+); acceptor = H(2)O, HCOOH, HCN, CH(3)OH, HCONH(2) and NH(3)) is taken as a model ternary system that exhibits the cation-pi and hydrogen bonding interactions. Cooperativity is quantified and the computed positive cooperativity between cation-pi and hydrogen bonding interactions is rationalized through reduced variational space (RVS) and charge analyses.

Entities:  

Year:  2008        PMID： 18597526     DOI： 10.1021/jp804219e

Source DB:  PubMed          Journal:  J Phys Chem B        ISSN： 1520-5207            Impact factor:   2.991


  12 in total

1.  A theoretical investigation into the cooperativity effect between the H∙∙∙O and H∙∙∙F⁻ interactions and electrostatic potential upon 1:2 (F⁻:N-(Hydroxymethyl)acetamide) ternary-system formation.

Authors:  Qing-Ping Tian; Yan-Hong Wang; Wen-Jing Shi; Shu-Qin Song; Hai-Fei Tang
Journal:  J Mol Model       Date:  2013-10-11       Impact factor: 1.810

2.  A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na⁺: N-(Hydroxymethyl)acetamide) ternary complex.

Authors:  Guo-rui Feng; Ting-ye Qi; Wen-jing Shi; Yu-xia Guo; Yu-jiang Zhang; Jun Guo; Li-xun Kang
Journal:  J Mol Model       Date:  2014-02-22       Impact factor: 1.810

3.  Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex.

Authors:  Rui-Hong Meng; Xiong Cao; Shuang-Qi Hu; Li-Shuang Hu
Journal:  J Mol Model       Date:  2017-07-22       Impact factor: 1.810

4.  Contribution of cation-π interactions to the stability of Sm/LSm oligomeric assemblies.

Authors:  Ivana D Mucić; Milan R Nikolić; Srđan Đ Stojanović
Journal:  Protoplasma       Date:  2014-11-19       Impact factor: 3.356

5.  A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H-M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6.

Authors:  Jian-feng Guo; Wen-jing Shi; Fu-de Ren; Duan-lin Cao; Yuan-sheng Zhang
Journal:  J Mol Model       Date:  2013-04-26       Impact factor: 1.810

6.  Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide.

Authors:  Jiannan Ji; Decheng Meng; Xueying Zhang; Lingpeng Meng; Yanli Zeng
Journal:  J Mol Model       Date:  2014-06-08       Impact factor: 1.810

7.  Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y = C, Si and n  =  1-5) complexes as a working model.

Authors:  Mohammad Solimannejad; Masoumeh Orojloo; Saeid Amani
Journal:  J Mol Model       Date:  2015-07-02       Impact factor: 1.810

8.  Effect of alkyl substitution on H-bond strength of substituted amide-alcohol complexes.

Authors:  M Nagaraju; G Narahari Sastry
Journal:  J Mol Model       Date:  2010-11-16       Impact factor: 1.810

9.  A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na(+)⋯benzonitrile⋯H2O ternary complex.

Authors:  Guang-ming Zhao; Yu-cun Liu; Wen-jing Shi; Tao Chai; Fu-de Ren
Journal:  J Mol Model       Date:  2014-07-09       Impact factor: 1.810

10.  A computational approach to design energetic ionic liquids.

Authors:  Hari Ji Singh; Uttama Mukherjee
Journal:  J Mol Model       Date:  2013-02-08       Impact factor: 1.810
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