Structural and vibrational characterisation of 3-amino-1-propanol a concerted SCF-MO ab initio, Raman and infrared (matrix isolation and liquid phase) spectroscopy study
Structural and vibrational characterisation of 3-amino-1-propanol a concerted SCF-MO ab initio, Raman and infrared (matrix isolation and liquid phase) spectroscopy study
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DOI：
10.1016/s1386-1425(99)00203-6
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发表时间：
2000-05-01
影响因子：
4.4
通讯作者：
Fausto, R
中科院分区：
文献类型：
--
作者：
Cacela, C;Duarte, ML;Fausto, R
本文报道了用分子轨道和振动光谱方法对分离的和液体的3-氨基-1-丙醇进行分析的结果。采用扩展的6- 31 G * 基组，在HF-SCF和MP2从头算水平上计算了该化合物不同构象的相对能量、结构和振动数据，并将理论结果用于解释拉曼和红外实验数据.在气相中，对于在氩气基质中分离的分子，单体3-氨基-1-丙醇作为构象异构体的混合物存在，第一和第二最低能量形式对应于表现出分子内OH-N氢键的构象异构体（形式I和II）。另一方面，在纯液体中，其中发生分子间H-键合，聚集体内的单体单元呈现类似于分离分子情况下发现的第三最稳定形式（形式III）的构象，其特征在于具有弱的分子内NH-O键。从纯液体中获得的实验数据还揭示了该相中存在单体I型，这一结果与该构象异构体中存在的强稳定的OH-N分子内氢键一致。(C)2000 Elsevier Science B. V.保留所有权利。
Results obtained for the isolated and liquid 3-amino-1-propanol by a concerted molecular orbital and vibrational spectroscopic approach are reported. The relative energies and both structural and Vibrational data of the different conformers of the studied compound were calculated using the extended 6-31G* basis set both at the HF-SCF and MP2 ab initio levels of theory and the theoretical results used to interpret Raman and infrared experimental data. In the gaseous phase and for the molecule isolated in an Argon matrix, monomeric 3-amino-1-propanol exists as a mixture of conformers, the first and second lowest energy forms corresponding to conformers which exhibit an intramolecular OH-N hydrogen bond (forms I and II). On the other hand, in the pure liquid, where intermolecular H-bonding occurs, the monomeric unit within the aggregates assumes a conformation similar to that of the third most stable form found for the isolated molecule situation (form III), which is characterised by having a weak intramolecular NH-O bond. The experimental data obtained for the pure liquid also reveals the presence of monomeric form I in this phase, a result that is in consonance with the strongly stabilizing OH-N intramolecular hydrogen bond that is present in this conformer. (C) 2000 Elsevier Science B.V. All rights reserved.