| LDR | | 00000nam u2200205 4500 |
| 001 | | 000000433586 |
| 005 | | 20200225144056 |
| 008 | | 200131s2019 ||||||||||||||||| ||eng d |
| 020 | |
▼a 9781085750912 |
| 035 | |
▼a (MiAaPQ)AAI22618216 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 247004 |
| 082 | 0 |
▼a 547 |
| 100 | 1 |
▼a Kakeshpour, Tayeb. |
| 245 | 10 |
▼a I. Amhb: (Anti)Aromaticity-Modulated Hydrogen Bonding. II. Evaluation of Implicit Solvation Models for Predicting Hydrogen Bond Free Energies. |
| 260 | |
▼a [S.l.]:
▼b Michigan State University.,
▼c 2019. |
| 260 | 1 |
▼a Ann Arbor:
▼b ProQuest Dissertations & Theses,
▼c 2019. |
| 300 | |
▼a 228 p. |
| 500 | |
▼a Source: Dissertations Abstracts International, Volume: 81-03, Section: B. |
| 500 | |
▼a Includes supplementary digital materials. |
| 500 | |
▼a Advisor: Jackson, James E. |
| 502 | 1 |
▼a Thesis (Ph.D.)--Michigan State University, 2019. |
| 506 | |
▼a This item must not be sold to any third party vendors. |
| 506 | |
▼a This item must not be added to any third party search indexes. |
| 520 | |
▼a 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. |
| 590 | |
▼a School code: 0128. |
| 650 | 4 |
▼a Chemistry. |
| 650 | 4 |
▼a Organic chemistry. |
| 690 | |
▼a 0485 |
| 690 | |
▼a 0490 |
| 710 | 20 |
▼a Michigan State University.
▼b Chemistry - Doctor of Philosophy. |
| 773 | 0 |
▼t Dissertations Abstracts International
▼g 81-03B. |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0128 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2019 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T15493520
▼n KERIS
▼z 이 자료의 원문은 한국교육학술정보원에서 제공합니다. |
| 980 | |
▼a 202002
▼f 2020 |
| 990 | |
▼a ***1008102 |
| 991 | |
▼a E-BOOK |