期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 39, 期 9, 页码 458-463出版社
WILEY
DOI: 10.1002/jcc.24869
关键词
ab initio calculations; cooperative effects; noncovalent interactions; supramolecular chemistry; -hole interactions
资金
- MINECO of Spain [CTQ2014-57393-C2-1-P FEDER]
- SERB-DST, Govt. of India [SB/OS/PDF-524/2015-16]
Using ab initio calculations, we analyze the interplay between -hole interactions involving the nitro group of 1,4-dinitrobenzene and lone pair (lp), C-H or metal(M) noncovalent interactions. Moreover, we have also used 1,4-phenylenebis(phosphine dioxide) for comparison purposes. Interesting cooperativity effects are found when -hole (FN,P) and lp/C-H/M interactions coexist in the same supramolecular assembly. These effects are studied theoretically in terms of energetic and geometric features of the complexes, which are computed by ab initio methods (RI-MP2/def2-TZVP). A charge density analysis using the Bader's theory of atoms in molecules is carried out to characterize the interactions and to analyze their strengthening or weakening depending on the variation of charge density at critical points. The importance of electrostatic effects on the mutual influence of the interaction is studied by means of molecular electrostatic potential calculations. By taking advantage of these computational tools, the present study examines interplay of these interactions. (c) 2017 Wiley Periodicals, Inc.
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