CAJ | 학술논문

利用密度泛函B3LYP方法,选用6-311G基组对硫辛酸分子的红外光谱进行了研究,计算分别在零电场和外加电场条件下进行,得到了:硫辛酸主要的红外吸收峰来源于羧基和亚甲基的碳-氢键振动,与硫原子相关的振动大多出现在低频段;当受到外电场作用时,硫辛酸红外光的峰值会稍有改变,但依然保持其原来的重要特征.
이용밀도범함B3LYP방법,선용6-311G기조대류신산분자적홍외광보진행료연구,계산분별재령전장화외가전장조건하진행,득도료:류신산주요적홍외흡수봉래원우최기화아갑기적탄-경건진동,여류원자상관적진동대다출현재저빈단;당수도외전장작용시,류신산홍외광적봉치회초유개변,단의연보지기원래적중요특정.
The density function method B3LYP is used to select base set 6-311G to study the infrared spectrum of lipoic acid molecules. Calculations are made in zero electric field and external electric field respectively, and the results are that the main infrared absorption peaks of lipoic acid come from the vibration of carboxyl and methylene carbon-hydrogen bond, and the vibration related to sulfuric molecules mostly emerge at low-frequency stages; and the peak value of the infrared light of lipoic acid changes slightly when there is an external electric field but still maintains the original dominant features.