Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Tang Hui'an"'
Publikováno v:
Chinese Journal of Chemical Physics. 24:284-294
Inverse halogen bonds interactions involving Br in the electronic deficiency systems of CH3⊕ ··· Br—Y (Y=H, CCH, CN, NC) have been investigated by B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) methods. The calculated interaction energies with ba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ca6769e487d218c60630f229634bd37
https://doi.org/10.1088/1674-0068/24/03/284-294
https://doi.org/10.1088/1674-0068/24/03/284-294
Autor:
Xin-Wen Liu, Yan-Zhi Liu, Tang Hui'an, Kun Yuan, XiaoNing Dong, Zuo Guofang, Su-Rui Zhao, Yuan-Cheng Zhu
Publikováno v:
Journal of Atomic and Molecular Sciences. 2:234-240
A new number of inverse halogen bonds (IXBs) intermolecular interaction sys- tem of Y-F��� DB2 (D=C, N, O or S; B=O and S; Y=Cl) have been investigated at B3LYP/6- 311++g(d, p) computational level. According to the BSSE corrected interaction en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e95ed802227228f83c724f27be4200c3
https://doi.org/10.4208/jams.111510.121310a
https://doi.org/10.4208/jams.111510.121310a
Publikováno v:
International Journal of Quantum Chemistry. 111:570-577
A novel single-electron sodium bond system of H3C···NaH (I), H3C···NaOH(II), H3C···NaF(III), H3C···Na-CCH(IV), H3C···NaCN (V) and H3C···NaNC (VI) complexes has been studied by using MP2/6-311++G** and MP2/aug-cc-pVTZ methods for the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a96a885bacb6f057a4dc4cc8550bf38
https://doi.org/10.1002/qua.22445
https://doi.org/10.1002/qua.22445
Publikováno v:
Science China Chemistry. 53:216-225
The characteristics and structures of single-electron halogen bond complexes [H3C⋯Br-Y (Y = H, CCH, CN, NC, C2H3)] have been investigated by theoretical calculation methods. The geometries were optimized and frequencies calculated at the B3LYP/6-31
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbef9224dce077b152b18da4fe619bc5
https://doi.org/10.1007/s11426-010-0019-x
https://doi.org/10.1007/s11426-010-0019-x
Publikováno v:
Chinese Science Bulletin. 54:3014-3022
B3lyp/6–311++g** and mp2/6–311++g** calculations were used to analyze the interaction between CH3SO and HOCl. Nine (complex A: S1A–S9A) and five (complex B: S4B–S7B and S10B) minima were localized on the potential energy surface of CH3SO⋯HO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94827bc9824ba2610dec305830c26e47
https://doi.org/10.1007/s11434-009-0477-8
https://doi.org/10.1007/s11434-009-0477-8
Publikováno v:
Chinese Journal of Chemical Physics. 22:303-309
The non-additivity of the methyl groups in the single-electron lithium bond was investigated using ab initio calculations at the B3LYP/6311++G** and UMP2/6311++G** levels. The strength of the interaction in the H3C LiH, H3CH2C LiH, (H3C)2HC LiH, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb2435cae7fac015d3eaa4d55aedb040
https://doi.org/10.1088/1674-0068/22/03/303-309
https://doi.org/10.1088/1674-0068/22/03/303-309