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Structures and Stability of HNS 2 Isomers
Author(s) -
Chi YuJuan,
Yu HaiTao,
Fu HongGang,
Huang XuRi,
Li ZeSheng,
Sun JiaZhong
Publication year - 2002
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.20020200810
Subject(s) - chemistry , hypervalent molecule , potential energy surface , electronegativity , computational chemistry , zero point energy , crystallography , molecule , organic chemistry , reagent , physics , quantum mechanics
Potential energy surface of HNS 2 is investigated by means of second‐order Moller‐Plesset perturbation theory (MP2) and QCISD(T) (single‐point) methods. At final QCISD (T)/6‐311++G(3df, 2p)//MP2/6‐311++G(d, p) level with zero‐point vibrational energies included, cis ‐HNSS is found to be global minimum on the potential energy surface, followed by low‐lying trans ‐HNSS, HN(S)S(C 2v ), cis ‐HSNS, cis ‐HSSN, trans ‐HSNS, trans ‐HSSN, and HN(S)S(C 3 ) by 13.46, 66.92, 78.25, 80.38, 81.22, 81.38 and 86.40 kJ/mol, respectively. A new high‐lying HS(N)S isomer with C s symmetry is located on the potential energy surface. The kinetic stabilities of all isomers are predicted. Comparisons are made for HNS 2 with its analogues, HNO 2 , HPS 2 and HPO 2 . The causes that lead to the differences between HNS 2 and its analogues are hypervalent capacity of phosphorus and distinct electronegativities of hydrogen, nitrogen and phosphorus.