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The results show that the MH is a better electron donor in the halogen-hydride interaction than HMH. The enhancement of halogen-hydride interaction increases in the order of Cl < Br < I, Be < Mg, and XCCH < XCF3. The halogen-hydride interaction was understood with natural bond orbital,...
Theoretical study of the dihydrogen bonded HMH…HB≡NH and HMH…HN≡BH complexes (M[dbnd]Be, Mg and Ca): properties and structuresReza GhiasiMajid Monajjemi
Esrafili MD, Fatehi P, Solimannejad M (2014) Mutual interplay between pnicogen bond and dihydrogen bond in HMH···HCN···PH 2 X complexes (M = Be, Mg, Zn; X = H, F, Cl). Comput Theor Chem 1034:1–6Esrafili, M. D.; Fatehi, P.; Solimannejad, M. Mutual Interplay between...
The nature of HMH…HB≡NH and HMH…HN≡BH (M=Be, Mg and Ca) interactions were studied with ab initio calculations. The interaction energies were calculated at MP2/6-311++G(2d,2p) level. The calculations suggest that the size of cation and the interaction mode of HB≡NH are two ...
The nature of HMH...HBONH and HMH...HNOBH (M=Be, Mg and Ca) interactionswere studied with ab initio calculations. The interaction energies were calculated atMP2/6-311++G(2d,2p) level. The calculations suggest that the size of cation and theinteraction mode ofHBONHare two influential ...
A new unconventional halogen bond C ? X···H ? M between HCCX (X = Cl and Br) and HMH (M = Be and Mg): An ab initio studydoi:10.1002/jcc.21451Qing-Zhong LiXu DongBo JingWen-Zuo LiJian-Bo ChengBao-An GongZhi-Wu Yu
In this article, a new type of halogen-bonded complex YCCX center dot center dot center dot HMY (X = Cl, Br; M = Be, Mg; Y = H. F. CH3) has been predicted and characterized at the MP2/aug-cc-pVTZ level. We named it as halogen-hydride halogen bonding. In each YCCX center...