Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH2P and FH2As complexes

被引：59

作者：

An, Xiu-Lin ^{[2
]}

Li, Ran ^{[1
]}

Li, Qing-Zhong ^{[1
]}

Liu, Xiao-Feng ^{[1
]}

Li, Wen-Zuo ^{[1
]}

Cheng, Jian-Bo ^{[1
]}

机构：

[1] Yantai Univ, Sch Chem & Chem Engn, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China

[2] Yantai Univ, Coll Life Sci, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2012年 / 18卷 / 09期

基金：

中国国家自然科学基金;

关键词：

Cooperative effect; Enhancement; pi pnicogen bond; Solvent effect; Substituents; CENTER-DOT-O; HYDROGEN-BOND; HALOGEN BOND; CATION-PI; ELECTROSTATIC POTENTIALS; MOLECULAR-INTERACTIONS; METHYL-GROUPS; DONORS; HOLE; WEAK;

D O I：

10.1007/s00894-012-1445-9

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Ab initio calculations have been carried out to study the substitution effect on the pi pnicogen bond in ZH(2)P-C2HM (Z = H, H3C, NC, F; M = H, CH3, Li) dimer, cooperative effect of the pi pnicogen bond and hydrogen bond in XH-FH2Y-C2H4 (X = HO, NC, F; Y = P and As) trimer, and solvent effect on the pi pnicogen bond in FH2P-C2H2, FH2P-C2H4, FH2As-C2H2, and FH2As-C2H4 dimers. The interaction energy of pi pnicogen bond increases in magnitude from -1.51 kcal mol(-1) in H3P-C2H2 dimer to -7.53 kcal mol(-1) in FH2P-C2HLi dimer at the MP2/aug-cc-pVTZ level. The pi pnicogen bond is enhanced by 12-30 % due to the presence of hydrogen bond in the trimer. The pi pnicogen bond is also enhanced in solvents. The natural bond orbital analysis and symmetry adapted perturbation theory (SAPT) were used to unveil the source of substitution, cooperative, and solvent effects.

引用

页码：4325 / 4332

页数：8

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