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Concerted Interaction between Pnicogen and Halogen Bonds in XClFH 2 PNH 3 (X=F, OH, CN, NC, and FCC)
Author(s) -
Li QingZhong,
Li Ran,
Liu XiaoFeng,
Li WenZuo,
Cheng JianBo
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100860
Subject(s) - chemistry , density functional theory , halogen , halogen bond , natural bond orbital , perturbation theory (quantum mechanics) , computational chemistry , molecule , crystallography , electron density , chemical bond , chemical physics , atoms in molecules , electron , hydrogen bond , physics , quantum mechanics , organic chemistry , alkyl
We analyze the interplay between pnicogen‐bonding and halogen‐bonding interactions in the XClFH 2 PNH 3 (X=F, OH, CN, NC, and FCC) complex at the MP2/aug‐cc‐pVTZ level. Synergetic effects are observed when pnicogen and halogen bonds coexist in the same complex. These effects are studied in terms of geometric and energetic features of the complexes. Natural bond orbital theory and Bader’s theory of “atoms in molecules” are used to characterize the interactions and analyze their enhancement with varying electron density at critical points and orbital interactions. The physical nature of the interactions and the mechanism of the synergetic effects are studied using symmetry‐adapted perturbation theory. By taking advantage of all the aforementioned computational methods, the present study examines how both interactions mutually influence each other.