Literature DB >> 25697332

Mathematical modeling and physical reality in noncovalent interactions.

Peter Politzer1, Jane S Murray, Timothy Clark.   

Abstract

The Hellmann-Feynman theorem provides a straightforward interpretation of noncovalent bonding in terms of Coulombic interactions, which encompass polarization (and accordingly include dispersion). Exchange, Pauli repulsion, orbitals, etc., are part of the mathematics of obtaining the system's wave function and subsequently its electronic density. They do not correspond to physical forces. Charge transfer, in the context of noncovalent interactions, is equivalent to polarization. The key point is that mathematical models must not be confused with physical reality.

Year:  2015        PMID: 25697332     DOI: 10.1007/s00894-015-2585-5

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  14 in total

1.  Cooperative and diminutive unusual weak bonding in F3CX···HMgH···Y and F3CX···Y···HMgH trimers (X = Cl, Br; Y = HCN, and HNC).

Authors:  Mohammad Solimannejad; Masumeh Malekani; Ibon Alkorta
Journal:  J Phys Chem A       Date:  2010-10-26       Impact factor: 2.781

2.  Chemical Notions from the Electron Density.

Authors:  Jaime Fernández Rico; Rafael López; Ignacio Ema; Guillermo Ramírez
Journal:  J Chem Theory Comput       Date:  2005-11       Impact factor: 6.006

3.  Pauli repulsions exist only in the eye of the beholder.

Authors:  Richard F W Bader
Journal:  Chemistry       Date:  2006-03-20       Impact factor: 5.236

4.  Blue shifts vs red shifts in sigma-hole bonding.

Authors:  Jane S Murray; Monica C Concha; Pat Lane; Pavel Hobza; Peter Politzer
Journal:  J Mol Model       Date:  2008-04-26       Impact factor: 1.810

5.  On the properties of X···N noncovalent interactions for first-, second-, and third-row X atoms.

Authors:  Steve Scheiner
Journal:  J Chem Phys       Date:  2011-04-28       Impact factor: 3.488

6.  SH···N and SH···P blue-shifting H-bonds and N···P interactions in complexes pairing HSN with amines and phosphines.

Authors:  Mohammad Solimannejad; Masumeh Gharabaghi; Steve Scheiner
Journal:  J Chem Phys       Date:  2011-01-14       Impact factor: 3.488

Review 7.  Competing intramolecular vs. intermolecular hydrogen bonds in solution.

Authors:  Peter I Nagy
Journal:  Int J Mol Sci       Date:  2014-10-28       Impact factor: 5.923

8.  Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.

Authors:  R Julian Azar; Paul Richard Horn; Eric Jon Sundstrom; Martin Head-Gordon
Journal:  J Chem Phys       Date:  2013-02-28       Impact factor: 3.488

Review 9.  Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory.

Authors:  Yirong Mo; Peng Bao; Jiali Gao
Journal:  Phys Chem Chem Phys       Date:  2011-03-02       Impact factor: 3.676

10.  Halogen bonding: an interim discussion.

Authors:  Peter Politzer; Jane S Murray
Journal:  Chemphyschem       Date:  2013-01-09       Impact factor: 3.102

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  52 in total

1.  Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds.

Authors:  Mingxiu Liu; Mengyang Cai; Qingzhong Li; Wenzuo Li; Jianbo Cheng
Journal:  J Mol Model       Date:  2015-09-14       Impact factor: 1.810

2.  Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes.

Authors:  Qiang Zhao
Journal:  J Mol Model       Date:  2015-12-09       Impact factor: 1.810

3.  Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes.

Authors:  Ming-Xiu Liu; Hong-Ying Zhuo; Qing-Zhong Li; Wen-Zuo Li; Jian-Bo Cheng
Journal:  J Mol Model       Date:  2015-12-16       Impact factor: 1.810

4.  Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds.

Authors:  Mohammad Solimannejad; Hamidreza Jouypazadeh; Hossein Farrokhpour
Journal:  J Mol Model       Date:  2015-04-16       Impact factor: 1.810

5.  Resonance bonding in XNgY (X = F, Cl, Br, I; Ng = Kr or Xe; Y = CN or NC) molecules: an NBO/NRT investigation.

Authors:  Junjie Song; Yue Su; Yanping Jia; Lusheng Chen; Guiqiu Zhang
Journal:  J Mol Model       Date:  2018-05-07       Impact factor: 1.810

6.  Cooperativity of intermolecular hydrogen bonds in microsolvated DMSO and DMF clusters: a DFT, AIM, and NCI analysis.

Authors:  Natarajan Sathiyamoorthy Venkataramanan
Journal:  J Mol Model       Date:  2016-06-08       Impact factor: 1.810

7.  Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug-drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙H2O complex.

Authors:  Fei-Peng Zhai; Hong-En Wei; Yi Liu; Feng-Yun Hu
Journal:  J Mol Model       Date:  2019-06-07       Impact factor: 1.810

8.  Universal short-range ab initio atom-atom potentials for interaction energy contributions with an optimal repulsion functional form.

Authors:  Jan K Konieczny; W Andrzej Sokalski
Journal:  J Mol Model       Date:  2015-07-14       Impact factor: 1.810

9.  Classical Pauli repulsion: An anisotropic, atomic multipole model.

Authors:  Joshua A Rackers; Jay W Ponder
Journal:  J Chem Phys       Date:  2019-02-28       Impact factor: 3.488

10.  Influence of halogen atom substitution and neutral HCN/anion CN- Lewis base on the triel-bonding interactions.

Authors:  Yuchun Li; Xiaoting Wang; Hui Wang; Yuxiang Ni; Hongyan Wang
Journal:  J Mol Model       Date:  2021-02-23       Impact factor: 1.810

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