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I. Amhb: (Anti)Aromaticity-Modulated Hydrogen Bonding. II. Evaluation of Implicit Solvation Models for Predicting Hydrogen Bond Free Energies
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | I. Amhb: (Anti)Aromaticity-Modulated Hydrogen Bonding. II. Evaluation of Implicit Solvation Models for Predicting Hydrogen Bond Free Energies. |
| 개인저자 | Kakeshpour, Tayeb. |
| 단체저자명 | Michigan State University. Chemistry - Doctor of Philosophy. |
| 발행사항 | [S.l.]: Michigan State University., 2019. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2019. |
| 형태사항 | 228 p. |
| 기본자료 저록 | Dissertations Abstracts International 81-03B. Dissertation Abstract International |
| ISBN | 9781085750912 |
| 학위논문주기 | Thesis (Ph.D.)--Michigan State University, 2019. |
| 일반주기 |
Source: Dissertations Abstracts International, Volume: 81-03, Section: B.
Includes supplementary digital materials. Advisor: Jackson, James E. |
| 이용제한사항 | This item must not be sold to any third party vendors.This item must not be added to any third party search indexes. |
| 요약 | My doctoral research under Professor James E. Jackson focused on hydrogen bonding (H-bonding) using physical organic chemistry tools. In the first chapter, I present how I used quantum chemical simulations, synthetic organic chemistry, NMR spectroscopy, and X-ray crystallography to provide robust theoretical and experimental evidence for an interplay between (anti)aromaticity and H-bond strength of heterocycles, a concept that we dubbed (Anti)aromaticity-Modulated Hydrogen Bonding (AMHB). In the second chapter, I used accurately measured hydrogen bond energies for a range of substrates and solvents to evaluate the performance of implicit solvation models in combination with density functional methods for predicting solution phase hydrogen bond energies. This benchmark study provides useful guidelines for a priori modeling of hydrogen bonding-based designs.Coordinates of the optimized geometries and crystal structures are provided as supplementary materials. |
| 일반주제명 | Chemistry. Organic chemistry. |
| 언어 | 영어 |
| 바로가기 | 
: 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
