全部文献期刊学位论文会议报纸专利标准年鉴图书|学者科研项目
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作者:ANURADHA SANKARAN , E J PADMA MALAR , VENKATAPURAM RAMANUJAM VIJAYARAGHAVAN
来源:[J].Journal of Chemical Sciences(IF 1.298), 2017, Vol.129 (2), pp.193-202Springer
摘要:... DFT calculations performed on the complexes [Ni III L 1 (SO 4 )(OAc)] and [Ni III L 2 (SO 4 )(OAc)] reveal that both the acetate and sulphate ligands are axially coordinated to the metal centre. In addition, there is strong hydrogen bonding between the axial ligand and N...
作者:Wei Xu , Jun-Jun Huang , Bin-Hao Shao ...
来源:[J].Molecules(IF 2.428), 2015, Vol.20 (11), pp.19674-19689DOAJ
摘要:... In the current study, three compounds (1, 2 and 3) were investigated through single-crystal X-ray diffraction analysis, density functional theory (DFT) calculations and molecular docking using a homology model of the α1A receptor. Compounds 1 and 3 form H-bonds networks to ...
作者:PU SU ZHAO , JIE SONG , RONG CHANG SHANGGUAN ...
来源:[J].Journal of the Serbian Chemical Society(IF 0.912), 2010, Vol.75 (9), pp.1219DOAJ
摘要:... Density function theory (DFT) calculations of the structure, electronic absorption spectra, electron structure and natural population analysis (NPA) at the B3LYP/LANL2DZ level of theory were performed. The predicted geometric parameters and electronic spectra were compare...
作者:Shinichi Yamabe , Guixiang Zeng , Wei Guan ...
来源:[J].Beilstein Journal of Organic Chemistry(IF 2.801), 2014, Vol.10 (1), pp.1765-1774DOAJ
摘要:The Strecker reaction of acetaldehyde, NH3, and HCN to afford alanine was studied by DFT calculations for the first time, which involves two reaction stages. In the first reaction stage, the aminonitrile was formed. The rate-determining step is the deprotonation of ...
作者:Esma Lamera , Lyamine Messaadia , Sofiane Bouacida ...
来源:[J].Journal of Chemical Sciences(IF 1.298), 2017, Vol.129 (6), pp.721-731Springer
摘要:... Single crystal XRD and molecular orbital calculations. Optimized geometrical structures were computed with RB3LYP method with the 6-31G(p, d) basis set. The geometrical parameters of both compounds obtained from Single Crystal XRD were found to be in accord with the calculate...
作者:S. Esmaielzadeh , G. Mashhadiagha
来源:[J].Bulletin of the Chemical Society of Ethiopia(IF 0.417), 2017, Vol.31 (1), pp.159-170DOAJ
摘要:Formation constant (Kf) values of Schiff base ligand, L = methyl-2-{[1-methyl-2-(aceton)ethylidynenitrilo]ethyl}amino-1-cyclopentenedithiocarboxylate, with Co(II), Ni(II), Cu(II) and Zn(II) ions has been determined spectrophotometrically for 1:1 complex formation at constant...
作者:Smaail Radi , Ahmed Attayibat , Mohamed El-Massaoudi ...
来源:[J].Molecules(IF 2.428), 2016, Vol.21 (8)DOAJ
摘要:... Density functional calculations have been performed using DFT method with 6-31G* basis set. The HOMO-LUMO energy gap, binding energies and electron deformation densities are calculated at the DFT (BLYP, PW91, PWC) level. The electrophilic f(−) and nucleophilic f(+) Fuku...
作者:Nebojša N. Begović , Milica M. Vasić , Vladimir A. Blagojević ...
来源:[J].Journal of Thermal Analysis and Calorimetry(IF 1.982), 2017, Vol.130 (2), pp.701-711Springer
摘要:The structure of new cis -dichloro[ (E) -ethyl-2-(2-((8-hydroxyquinolin-2-il)methylene)hidrazinyl)acetate-κ2 N ]-palladium(II) complex was determined using a combination of XRD and IR measurements and DFT calculations. Inherent flexibility of its structure is evident...
作者:S. Yahyaei , E. Vessally , M. Hashemi
来源:[J].Journal of Structural Chemistry(IF 0.575), 2017, Vol.58 (7), pp.1341-1349Springer
摘要:... The DFT calculations are carried out for compound 1 by B3LYP and PBE1PBE methods. The bond lengths, bond angles, dihedral angles, charge density on the atoms of 1 are calculated. A comparison of the DFT calculations indicate that the B3LYP method with the 6-311G++( d , p ) ba...
作者:E. Vessally
来源:[J].Bulletin of the Chemical Society of Ethiopia(IF 0.417), 2009, Vol.23 (2), pp.303DOAJ
摘要:The aim of this research is to determine the possible solar energy storage in the norbornadiene ( 1 ) / quadricyclane ( 2 ) system, through involving steric effects on various position of carbon C1, C2 or C7 for 1 and 2 ; calculating the correspon...

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