Journal of Molecular Structure: THEOCHEM

【Journal of Molecular Structure: THEOCHEM】介绍
英文名称:Journal of Molecular Structure: THEOCHEM


The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including:
• stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.)
• chemical intermediates
• molecules in excited states
• biochemicals
• polymers.
The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example:
• infrared spectroscopy (mid, far, near)
• Raman spectroscopy and non-linear Raman methods (CARS, etc.)
• force constant and molecular mechanics calculations
• electronic absorption spectroscopy
• optical rotatory dispersion and circular dichroism
• fluorescence and phosphorescence techniques
• electron spectroscopies (PES, XPS), EXAFS, etc.
• microwave spectroscopy
• electron diffraction
• NMR and ESR spectroscopies
• Mössbauer spectroscopy
• X-ray crystallography.
Papers describing routine studies of little structural significance (e.g. straightforward X-ray crystal structure determinations) are not encouraged.
Publications combining experimental and theoretical approaches to a problem are particularly welcomed. However, solely theoretical (semiempirical or ab initio) studies should be submitted to the Journal of Molecular Structure: THEOCHEM.
Welcome to the online submission and editorial system for the Journal of Molecular Structure.

  1. Substituent effects on electronic character of the C@N group and trans/cis isomerization in the C-substituted imine derivatives: A computational study

  2. Journal of Molecular Structure: THEOCHEM,(2010) 7–13

    ShuHua He  , Ying Tan  , XiuChan Xiao  , LiJuan Zhu  , Yanzhi Guo  , Menglong Li*  , Anmin Tian  , Xuemei Pu  , ZhiMeng WANG  , Ning-Bew Wong 


    Substituent effects (R = F, OH, OCF3, OCH3, CN, CHO, NH2, NO, CH3, CF3, PH2, SH, SiH3) on C-substituted methanimine were investigated using B3LYP and G3 calculations. The physical origin of substituent effects is explored by means of NBO (nature bond orbital) and AIM (atoms in molecules) as well as correlation analysis. The results reveal that the p-withdrawing/donating ability of substituents plays a dominant role in influencing the atomic charge on the C@N nitrogen while the charge variation on the C@N carbon atom attached by substituents can be well described by the substituent group electronegativity. AIM analysis indicates that the substituent changes the atomic charge adjacent to it through the modification of its interatomic surfaces. In terms of NBO analysis, the effect of substituents on the trans/cis inversion barriers can be attributed to the substitution induced variations on hyperconjugation of lone pair on the inverting nitrogen (nN) into the adjacent r*(CAR) orbital in the transition state, and displays a strong dependence on the electronegativity of substituent groups. The isodesmic reaction suggests that the highly electronegative substituents along with strong p-donating character would obviously stabilize the C-substituted imines.