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Theoretical Studies for Strong Hydrogen Bonds in Trimethyl Phosphate-(HNO3)n Complexes, n=1-3
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  • Theoretical Studies for Strong Hydrogen Bonds in Trimethyl Phosphate-(HNO3)n Complexes, n=1-3
저자명
Kim. Yong-Ho,Kim. Hak-Won,Park. Kwang-Heon
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2002년|23권 12호|pp.1811-1815 (5 pages)
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대한화학회
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정기간행물|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

We have calculated energies and structures for the hydrogen bonded clusters between trimethyl phosphate and nitric acids. The hydrogen bond lengths between phosphoryl oxygen and the proton of nitric acid are short compared to normal hydrogen bonds, and the H-bond strengths are fairly strong. The hydrogen bond length becomes longer, and the strength becomes weaker, as more nitric acids are bound to the TMP. The average H-bond strengths for the $TMP-(HNO_3)_n$ complexes with n = 1, 2, and 3, are 9.6, 7.9 and 6.4kcal/mol at 300K respectively. Weak hydrogen bonds between nitrate oxygen and methyl proton might contribute to the stability of the clusters. Not only the BSSE but also the fragment relaxation energies should be considered to calculate hydrogen bond strengths for the complexes accurately.