Spectroscopic and theoretical study of amlodipine besylate
In this work, a joint experimental (FT-IR, FT-Raman, NMR) and theoretical DFT study on 3-
ethyl-5-methyl-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1, 4-dihydro-6-methyl-3, 5 …
ethyl-5-methyl-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1, 4-dihydro-6-methyl-3, 5 …
Quantum computational, spectroscopic and molecular docking studies of potent tuberculosis drug 2, 6-dihydroxypyridine-4-carboxylic acid and 2‑hydroxy-6 …
R Arivazhagan, C Sridevi, A Prakasam - Journal of Molecular Structure, 2022 - Elsevier
This study reports the molecular structure and spectroscopic (FT-IR, FT-Raman, UV–Vis, 1 H
and 13 C NMR) investigations of 2, 6-dihydroxypyridine-4-carboxylic acid (HPC)(citrazinic …
and 13 C NMR) investigations of 2, 6-dihydroxypyridine-4-carboxylic acid (HPC)(citrazinic …
Structural analogues of Selfotel
ZA Dziuganowska, K Slepokura, JN Volle… - The Journal of …, 2016 - ACS Publications
A small library of phosphonopiperidylcarboxylic acids, analogues of NMDA antagonist
selfotel (CGS 19755), was synthesized. First, the series of aromatic esters was obtained via …
selfotel (CGS 19755), was synthesized. First, the series of aromatic esters was obtained via …
2-巯基-5-甲基-1, 3, 4-噻二唑分子的拉曼, 红外光谱和简正振动分析
陶亚萍， 韩礼刚， 梁会琴， 刘照军 - The Journal of Light …, 2012 - opticsjournal.net
摘要实验测量了2-巯基-5-甲基-1, 3, 4-噻二唑分子的拉曼和红外光谱, 采用B3LYP 混合泛函和6-
31+ G (d, p) 基函数组, 计算了该分子的最稳定构型和振动频率. 以实验频率为标准采用简正振动 …
31+ G (d, p) 基函数组, 计算了该分子的最稳定构型和振动频率. 以实验频率为标准采用简正振动 …
X-ray, 1H NMR and DFT study on 5-para-X-benzylidene-thiazolidine derivatives with X= Br, F
Experimental methods (NMR spectroscopy and X-ray diffraction) and quantum chemical
calculations based on density functional theory (DFT) were used for structural and electronic …
calculations based on density functional theory (DFT) were used for structural and electronic …
Experimental and theoretical investigation of 5-para-nitro-benzylidene-thiazolidine-2-thione-4-one molecule
A Pîrnău, V Chiş, L Szabo, O Cozar, M Vasilescu… - Journal of Molecular …, 2009 - Elsevier
Experimental methods (FT-IR, Raman and NMR spectroscopies, and X-ray diffraction
technique) coupled with quantum chemical calculations based on density functional theory …
technique) coupled with quantum chemical calculations based on density functional theory …
[PDF][PDF] 乙酰苯胺分子的拉曼, 红外光谱和简正振动分析
梁会琴， 陶亚萍， 韩礼刚， 韩运侠， 莫育俊 - 光谱学与光谱分析, 2012 - researching.cn
摘要分别在3500~ 50 和3500~ 600cm-1 范围内实验测量了乙酰苯胺(ACN)
分子的拉曼和红外光谱. 运用密度泛函理论(DFT) 采用B3LYP 混合泛函和6 311G (d, p) …
分子的拉曼和红外光谱. 运用密度泛函理论(DFT) 采用B3LYP 混合泛函和6 311G (d, p) …
Spectroscopic and theoretical studies of dofetilide
In this work a joint experimental (FT-IR/ATR, FT-Raman) and theoretical study on N-[4-[2-[2-
[4-(methanesulfonamido) phenoxy] ethyl-methyl-amino] ethyl] phenyl] methanesulfonamide …
[4-(methanesulfonamido) phenoxy] ethyl-methyl-amino] ethyl] phenyl] methanesulfonamide …
邻苯二甲酸二甲酯分子的密度泛函计算和振动光谱研究
韩运侠， 梁会琴， 陶亚萍， 韩礼刚… - The Journal of Light …, 2015 - opticsjournal.net
摘要测量了邻苯二甲酸二甲酯的拉曼和红外光谱. 基于密度泛函理论, 采用B3LYP 混合泛函和6-
311++ G (d, p) 基函数组, 计算了分子的平衡构型和振动光谱. 计算结果表明 …
311++ G (d, p) 基函数组, 计算了分子的平衡构型和振动光谱. 计算结果表明 …
吩噻嗪表面增强拉曼光谱的密度泛函理论研究
庄志萍， 于博， 赵冰， 徐冉 - The Journal of Light Scattering, 2016 - opticsjournal.net
摘要吩噻嗪是含有N, S 的杂环化合物, 具有大的离域π 键. 用Gaussian 09 程序, 在B3LYP
方法下, Ag 原子使用LANL2DZ 赝式基组, C, H, N, S 等原子使用6-31++ G (d, p) 基组 …
方法下, Ag 原子使用LANL2DZ 赝式基组, C, H, N, S 等原子使用6-31++ G (d, p) 基组 …