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An MP2 study on pre‐reactive complexes (CH 2 ) 2 O…XY (X,Y = H,F,Cl,Br,I)
Author(s) -
ChenSheng Lin,,
ChmWan Liu,
Publication year - 1999
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19990170604
Subject(s) - chemistry , ab initio , hydrogen bond , crystallography , perturbation theory (quantum mechanics) , molecular geometry , molecular orbital , ring (chemistry) , bond length , bond order , proton , spectral line , computational chemistry , molecule , crystal structure , physics , organic chemistry , quantum mechanics , astronomy
The structures, energies, atomic charges and IR spectra of complexes (CH 2 ) 2 O…XY (X, Y = H, F, Cl, Br, and I) have been examined by means of ab initio molecular orbital theory at the second‐order level of Møller‐Plesset perturbation correction. It is found that the hydrogen bond O…H‐X is non‐linear. The attraction between X and the H atoms in oxirane ring causes O…H‐X bond bending. The hydrogen bond slightly weakens the bond strength of C‐O, and leads the bending and stretching mode of IR to shift to the red. The calculation results show that there is no evidence of a significant extent of proton transfer to give (CH 2 ) 2 OH + … X − in the isolated complexes.