Article

Concerted Interaction between Pnicogen and Halogen Bonds in XCl[BOND]FH2P[BOND]NH3 (X=F, OH, CN, NC, and FCC)

  1. Dr. Qing-Zhong Li*,
  2. Ran Li,
  3. Xiao-Feng Liu,
  4. Wen-Zuo Li,
  5. Jian-Bo Cheng

Article first published online: 9 FEB 2012

DOI: 10.1002/cphc.201100860

Issue

ChemPhysChem

ChemPhysChem

Volume 13, Issue 5, pages 1205–1212, April 10, 2012

Additional Information

How to Cite

Li, Q.-Z., Li, R., Liu, X.-F., Li, W.-Z. and Cheng, J.-B. (2012), Concerted Interaction between Pnicogen and Halogen Bonds in XCl[BOND]FH2P[BOND]NH3 (X=F, OH, CN, NC, and FCC). ChemPhysChem, 13: 1205–1212. doi: 10.1002/cphc.201100860

Author Information

  1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China)

*The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China)

Publication History

  1. Issue published online: 29 MAR 2012
  2. Article first published online: 9 FEB 2012
  3. Manuscript Revised: 2 DEC 2011
  4. Manuscript Received: 28 OCT 2011

Funded by

  • National Natural Science Foundation of China. Grant Number: 20973149
  • Outstanding Youth Natural Science Foundation of Shandong Province. Grant Number: JQ201006

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Keywords:

  • computational chemistry;
  • cooperative effects;
  • electrostatic interactions;
  • halogen bonds;
  • pnicogen bonds

Abstract

We analyze the interplay between pnicogen-bonding and halogen-bonding interactions in the XCl[BOND]FH2P[BOND]NH3 (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.

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