title: Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH(2)P and FH(2)As complexes.
abstract: Ab initio calculations have been carried out to study the substitution effect on the π pnicogen bond in ZH(2)P-C(2)HM (Z = H, H(3)C, NC, F; M = H, CH(3), Li) dimer, cooperative effect of the π pnicogen bond and hydrogen bond in XH-FH(2)Y-C(2)H(4) (X = HO, NC, F; Y = P and As) trimer, and solvent effect on the π pnicogen bond in FH(2)P-C(2)H(2), FH(2)P-C(2)H(4), FH(2)As-C(2)H(2), and FH(2)As-C(2)H(4) dimers. The interaction energy of π pnicogen bond increases in magnitude from -1.51 kcal mol(-1) in H(3)P-C(2)H(2) dimer to -7.53 kcal mol(-1) in FH(2)P-C(2)HLi dimer at the MP2/aug-cc-pVTZ level. The π pnicogen bond is enhanced by 12-30 % due to the presence of hydrogen bond in the trimer. The π 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.
authors.affiliation: The Laboratory of Theoretical and Computational Chemistry, College of Life Sciences, Yantai University, Yantai, 264005, People's Republic of China.
authors.forename: Xiu-Lin
authors.initials: XL
authors.lastname: An
authors.forename: Ran
authors.initials: R
authors.lastname: Li
authors.forename: Qing-Zhong
authors.initials: QZ
authors.lastname: Li
authors.forename: Xiao-Feng
authors.initials: XF
authors.lastname: Liu
authors.forename: Wen-Zuo
authors.initials: WZ
authors.lastname: Li
authors.forename: Jian-Bo
authors.initials: JB
authors.lastname: Cheng
mesh_terms: D000114:Acetylene / Q000737:chemistry*; D004583:Electrons; D005030:Ethylenes / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D005030:Ethylenes; D012997:Solvents; C036216:ethylene; D000114:Acetylene