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Updated: Jul 11, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Published on: January 25, 2020

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解开pnicogen结合合作性:从分子静电电位分析的洞察力

Vilakkathala U Krishnapriya1,2, Cherumuttathu H Suresh1,2

  • 1Chemical Sciences and Technology Division, CSIR-National Institute for Interdisciplinary Science and Technology, Thiruvananthapuram, India.

Journal of computational chemistry
|November 11, 2023
PubMed
概括

这项研究使用分子静电电位 (MESP) 变化量化了pnicogen-bonded复合体中的合作性. MESP分析显示了电子密度重组,证实了正合作性和与键能量的线性关系.

关键词:
DFT计算的计算方法合作性是一种合作性.电子捐赠者-接受者相互作用分子静电潜能分析分子静电潜能分析非共价相互作用的非共价相互作用皮尼科根键的结合

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