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題 名 | 水楊醛之構形異構物及分子內氫鍵之理論研究=Theoretical Study of Conformal Isomers and Intra-Molecular Hydrogen Bond for Salicylaldehyde |
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作 者 | 陳成; 許福生; 徐雙富; | 書刊名 | 化學 |
卷 期 | 56:4 1998.12[民87.12] |
頁 次 | 頁237-244 |
分類號 | 348.221 |
關鍵詞 | 水楊醛; 構形異構物; 分子內氫鍵; 官能基間氫鍵; 官能基內氫鍵; 區域化氫鍵鍵能及鍵次分析法; MP2/6-31G[fec8][fec8]法; Salicylaldehyde; Conformer isomers; Intramolecular hydrogen bond; Interfunctional groups hydrogen bond; Intrafunctional group hydrogen bond; Localized hydrogen bond energy and bond order analysis; MP2/6-31G[fec8][fec8]; |
語 文 | 中文(Chinese) |
中文摘要 | 本研究選用MP2/6-3IG**abinitio法對水揚醛進行幾何優選結構、內轉動之過渡 態、能量、頻率等之理論計算研究。吾找到四個穩定結構及四個過渡態結構,並用吾等近年 提出之區域化氫鍵理論及區域化鍵次鍵能分析法計算水揚醛之氫鍵鍵能及鍵次,證實促成水 揚醛分子結構之穩定,其官能基間氫鍵較官能基內氫鍵重要。並發現醛基 (CHO) 之 C=O 與 苯環上的氫形成微弱氫鍵也是使分子形成平面穩定結構之重要因素, 同時再度證實 CHO 基 內之 H 與 O 有重要的排斥關係。 |
英文摘要 | The salicylaldehyde was studied by MP2/6-31G** ab initio method to investigate the stractural optimization, energy and frequence theoritical calculations for the transition states of intemal rotation, We found four conformal isomers and four transition states, then calculate the hydrogen bond energies and bond order of salicylaldehyde by various types of "localized hydrogen honding analysis methods" on the isomers of this molecule. All evidences show that the stability and formation of this molecule closely related to their inter-functional group hydrogen bonding are more important than intra-functional group hydrogen bonding. Teh weak hydrogen bondign between carbonyl of aldehyde group and hydrogen of phenyl group is also an important factor to the stability of molecule. We also obserred significant repulsive interaction by hydrogen and oxygen atoms of aldehyde once again. |
本系統中英文摘要資訊取自各篇刊載內容。