Effect of hydrogen bonding formation and solvent effect on the absorption intensity of the first overtone of the molecular vibration

2015 Fiscal Year Final Research Report

• Project/Area Number: 26870818
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Analytical chemistry; Physical chemistry
• Research Institution: National Institute of Technology, Kumamoto College
• Principal Investigator: Futami Yoshisuke 熊本高等専門学校, 生物化学システム工学科, 准教授 (90411785)
• Project Period (FY): 2014-04-01 – 2016-03-31
• Keywords: 吸収強度 / 分子振動の非調和性 / 水素結合 / 溶媒効果 / 量子化学計算 / 近赤外分光法 / 赤外分光法 / 分子間相互作用

Outline of Final Research Achievements

I studied an effect of the two type intermolecular interaction ( that “hydrogen bonding formation” and “solvent effect (which can treat a solvent in self-consistent reaction field model)” ) on the vibrational frequency and the absorption intensity due to the fundamental and first overtone of the molecular vibration observed in infrared and near-infrared spectra. And I compared the effect of "solvent effect" with that of "hydrogen bonding formation". The absorption intensity change of the fundamental and first overtone by the intermolecular interaction is not explained only by an anharmonicity change of the vibration potential. The consideration of the change of the electric dipole moment function is important.

Free Research Field

分子分光学