CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Application of Polarizable Ellipsoidal Force Field Model to Pnicogen Bonds
Liu, F; Du, LK; Gao, J; Wang, LL; Song, B; Liu, CB
2015
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
Volume36Issue:7Pages:441—448
Subtype期刊文献
AbstractNoncovalent interactions, such as hydrogen bonds and halogen bonds, are frequently used in drug designing and crystal engineering. Recently, a novel noncovalent pnicogen bonds have been identified as an important driving force in crystal structures with similar bonding mechanisms as hydrogen bond and halogen bond. Although the pnicogen bond is highly anisotropic, the pnicogen bond angles range from 160 degrees to 180 degrees due to the complicated substituent effects. To understand the anisotropic characters of pnicogen bond, a modification of the polarizable ellipsoidal force field (PEff) model previously used to define halogen bonds was proposed in this work. The potential energy surfaces (PESs) of mono- and polysubstituted PH3-NH3 complexes were calculated at CCSD(T), MP2, and density functional theory levels and were used to examine the modified PEff model. The results indicate that the modified PEff model can precisely characterize pnicogen bond. The root mean squared error of PES obtained with PEff model is less than 0.5 kcal/mol, compared with MP2 results. In addition, the modified PEff model may be applied to other noncovalent bond interactions, which is important to understand the role of intermolecular interactions in the self-assembly structures. (c) 2015 Wiley Periodicals, Inc.
KeywordSymmetry-adapted Perturbation Center-dot-n Density-functional Theory Hydrogen-bond Electron-donors Sigma-hole Noncovalent Interaction Molecular-mechanics Correlation-energy Halogen Bonds
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24396
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Liu, F,Du, LK,Gao, J,et al. Application of Polarizable Ellipsoidal Force Field Model to Pnicogen Bonds[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2015,36(7):441—448.
APA Liu, F,Du, LK,Gao, J,Wang, LL,Song, B,&Liu, CB.(2015).Application of Polarizable Ellipsoidal Force Field Model to Pnicogen Bonds.JOURNAL OF COMPUTATIONAL CHEMISTRY,36(7),441—448.
MLA Liu, F,et al."Application of Polarizable Ellipsoidal Force Field Model to Pnicogen Bonds".JOURNAL OF COMPUTATIONAL CHEMISTRY 36.7(2015):441—448.
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