Non-Mesogenic Behaviour of Para-n-Methoxybenzoic Acid: A Theoretical Study

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概要

• 論文の詳細を見る

• Using quantum mechanical methods, infer-molecular interactions between a pairof p-n-methoxybenzoic acid (pMA) molecules have been evaluated. CNDO/2method, has been employed to compute net atomic charge and corresponding dipolesat each atomic centre while inter-molecular interaction energy values have been ob-tained using second order perturbation theory with multicentred-multipole expansionmethod. Stacking as well as in-plane interactions between a pair of pMA moleculeshave been considered. Results have been examined in the light of experimentalevidences and an attempt has been made to obtain the related parameters such asmolecular ordering etc. and the nature of the molecule in the liquid phase.

• 社団法人日本物理学会の論文
• 1986-04-15

著者

• K.sanyal Nitish

  Department Of Physics.university Of Gorakhpur

• K.sanyal Nitish

  Department Of Physics Gorakhpur University

• TIWARI Sugriva

  Department of Physics.University of Gorakhpur

• ROYCHOUDHURY Mihir

  Department of Physics.University of Gorakhpur

• Sanyal Nitish

  Department of Physics,Gorakhpur University

• Roychoudhury Mihir

  Department of Physics,Gorakhpur University

関連論文

• A Theoretical Study of Molecular Ordering in Para-n-Propoxybenzoic Acid-A Nematic liquid Crystal
• Non-Mesogenic Behaviour of Para-n-Methoxybenzoic Acid: A Theoretical Study

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