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分子晶體結構之理論研究 = Theoretical Study of M...

國立高雄大學應用化學系碩士班

分子晶體結構之理論研究 = Theoretical Study of Molecular Crystal Structure

Record Type:	Language materials, printed : monographic
Paralel Title:	Theoretical Study of Molecular Crystal Structure
Author:	羅珮溱,
Secondary Intellectual Responsibility:	國立高雄大學
Place of Publication:	高雄市
Published:	國立高雄大學;
Year of Publication:	2015[民104]
Description:	104葉圖，表格 : 30公分;
Subject:	Hirshfeld表面
Subject:	Hirshfeld Surface
Online resource:	https://hdl.handle.net/11296/tn3288
Notes:	107年11月1日公開
Notes:	參考書目：葉59-63
Notes:	含附錄
Summary:	本研究進行晶體分析與量子化學計算，一系列具不同取代基的BenzoylleucineDiethyl Amides(BDA)的晶體，利用Hirshfeld Surface 分析，由% C…C 值篩選出具有π-π 相互作用的分子晶體，大部分具有π-π 相互作用BDA 二聚體為相同掌性，此與固有文獻所得結果相同；然相較於以往之研究，本文利用指紋圖定量分析多種類型作用力於分子堆疊的貢獻度。為量化不同取代基對π-π 相互作用的影響，利用MP2 計算二聚體，發現結合能與Hammett constat(Σσp)具有相關性，也以SAPT 進行分子間相互作用能量分解分析，發現色散力在分子間交互作用是重要的。經由AIM、NCI 電子密度拓撲法來圖解相互作用力，可視化這些不同類型的作用力。從計算結果發現分子間的鍵臨界點的potential energy 與二聚體的結合能的關聯。藉由分析ring model 與reduced model 的相互作用力，進一步了解分子晶體堆疊的方式與不同分子間作用力的協同作用，以達到利用理論計算從事分子識別研究的目的。 We carried out both quantum calculations and crystal engineering analysis to a seriesof substituted Benzoylleucine Diethyl Amides (BDA) molecules which were synthesized for the Chiral Solid Phase usage. Compare to previous crystal structure analysis, we applythe Hirshfeld Surface analysis to the BDA and found the BDA dimers with π-π interaction are homochiral which is in consistent with literature. We further quantify the contributionsof distinct atoms to different types of the intermolecular forces between BDA dimmers bymeans of fingerprint plots. We performed Sencond-Order Moller-Plesset Perturbation Theory (MP2) calculations to the ring model with various substituents. Good correalation is observed between the Hammett constant (Σσp) and the binding energy. We also analyzed the energy components of binding energy by Symmetry Adapted Perturbation Theory (SAPT) which indicated that dispersion forces is important. In order to visualize the noncovalent interactions, topological analysis such as Atom In Molecule and Non-Covalent Interaction were applied. We found the electron density at the Bond Critical Point (BCP) can be used to estimate the binding energy. We hope by investigating the cooperation between the intermolecular forces, we are able to explain the formation of BDA dimers and hence to assist the design of new system for Chiral Solid Phase separation and at the same time gain more insight on molecular recognition using theoretical methods.

分子晶體結構之理論研究 = Theoretical Study of Molecular Crystal Structure
羅, 珮溱

分子晶體結構之理論研究 = Theoretical Study of Molecular Crystal Structure / 羅珮溱撰 - 高雄市 : 國立高雄大學, 2015[民104]. - 104葉 ; 圖，表格 ; 30公分.
107年11月1日公開參考書目：葉59-63含附錄.
Hirshfeld表面Hirshfeld Surface

分子晶體結構之理論研究 = Theoretical Study of Molecular Crystal Structure
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330 $a 本研究進行晶體分析與量子化學計算，一系列具不同取代基的BenzoylleucineDiethyl Amides(BDA)的晶體，利用Hirshfeld Surface 分析，由% C…C 值篩選出具有π-π 相互作用的分子晶體，大部分具有π-π 相互作用BDA 二聚體為相同掌性，此與固有文獻所得結果相同；然相較於以往之研究，本文利用指紋圖定量分析多種類型作用力於分子堆疊的貢獻度。為量化不同取代基對π-π 相互作用的影響，利用MP2 計算二聚體，發現結合能與Hammett constat(Σσp)具有相關性，也以SAPT 進行分子間相互作用能量分解分析，發現色散力在分子間交互作用是重要的。經由AIM、NCI 電子密度拓撲法來圖解相互作用力，可視化這些不同類型的作用力。從計算結果發現分子間的鍵臨界點的potential energy 與二聚體的結合能的關聯。藉由分析ring model 與reduced model 的相互作用力，進一步了解分子晶體堆疊的方式與不同分子間作用力的協同作用，以達到利用理論計算從事分子識別研究的目的。 We carried out both quantum calculations and crystal engineering analysis to a seriesof substituted Benzoylleucine Diethyl Amides (BDA) molecules which were synthesized for the Chiral Solid Phase usage. Compare to previous crystal structure analysis, we applythe Hirshfeld Surface analysis to the BDA and found the BDA dimers with π-π interaction are homochiral which is in consistent with literature. We further quantify the contributionsof distinct atoms to different types of the intermolecular forces between BDA dimmers bymeans of fingerprint plots. We performed Sencond-Order Moller-Plesset Perturbation Theory (MP2) calculations to the ring model with various substituents. Good correalation is observed between the Hammett constant (Σσp) and the binding energy. We also analyzed the energy components of binding energy by Symmetry Adapted Perturbation Theory (SAPT) which indicated that dispersion forces is important. In order to visualize the noncovalent interactions, topological analysis such as Atom In Molecule and Non-Covalent Interaction were applied. We found the electron density at the Bond Critical Point (BCP) can be used to estimate the binding energy. We hope by investigating the cooperation between the intermolecular forces, we are able to explain the formation of BDA dimers and hence to assist the design of new system for Chiral Solid Phase separation and at the same time gain more insight on molecular recognition using theoretical methods.
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