DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Lee, Yoon-Sup | - |
dc.contributor.advisor | 이윤섭 | - |
dc.contributor.author | Seo, Jung-In | - |
dc.contributor.author | 서정인 | - |
dc.date.accessioned | 2011-12-13T04:31:22Z | - |
dc.date.available | 2011-12-13T04:31:22Z | - |
dc.date.issued | 2009 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=309365&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/31714 | - |
dc.description | 학위논문(박사) - 한국과학기술원 : 화학과, 2009.2, [ viii, 100 p. ] | - |
dc.description.abstract | In this dissertation, Finite Field (FF) and time-dependent density functional theory (TD-DFT) calculations were carried out in order to probe the relationship between microscopic and macroscopic nonlinear optical properties. For second-order nonlinear optics, a supramolecularly ordered non-centrosymmetric structure is required. The understandings of the supramolecular organization and of non-covalent intermolecular interactions with various conformations of a chemically identical molecule are main aims of crystal engineering in order to predict the crystal structures and to achieve the desired physical properties. Among the crystal engineering approach, to achieve an acentric molecular orientation in crystals, using molecular asymmetry and nonrod-shaped π-conjugated cores are of current interest because of their approach concerned with molecules design. In order to more insight into the relationship between microscopic and macroscopic nonlinear optical properties, the angle (θ) between the direction of the maximum first hyperpolarizability $\Beta_{max}$ and the dipole moment $\mu$ of chromophores has investigated using ab initio methods. Additionally, this dissertation present ab initio and density functional studies of the π-π interaction energies of a few experimentally monosubstituted-benzene dimers in both parallel- and antiparallel-displaced forms. As a substituent OH group was selected as a donor (D) and F, CN, and $NO_2$ were chosen as acceptors (A) according to their importance in organic nonlinear optical materials. The MP2, SCS-MP2, DFT-D, and DF-DFT-SAPT methods were employed to calculate and compare the interaction energies and their energy components. For A-A and D-D dimers, antiparallel-displaced dimers are found more stable. However, For D-D dimer system (phenol dimer), antiparallel displaced dimer is more stable. | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | nonlinear optical property | - |
dc.subject | 2nd hyperpolarizability | - |
dc.subject | organic materials | - |
dc.subject | density functional theory | - |
dc.subject | pi-pi interaction | - |
dc.subject | 비선형광학 특성 | - |
dc.subject | 2차 초편극도 | - |
dc.subject | 유기물질 | - |
dc.subject | 범밀도함수 | - |
dc.subject | 파이-파이 상호작용 | - |
dc.subject | nonlinear optical property | - |
dc.subject | 2nd hyperpolarizability | - |
dc.subject | organic materials | - |
dc.subject | density functional theory | - |
dc.subject | pi-pi interaction | - |
dc.subject | 비선형광학 특성 | - |
dc.subject | 2차 초편극도 | - |
dc.subject | 유기물질 | - |
dc.subject | 범밀도함수 | - |
dc.subject | 파이-파이 상호작용 | - |
dc.title | Microscopic and macroscopic nonlinear optical properties in the gas phase calculation | - |
dc.title.alternative | 기체상 계산을 통한 미시계와 거시계의 비선형 광학적 특성 분석 | - |
dc.type | Thesis(Ph.D) | - |
dc.identifier.CNRN | 309365/325007 | - |
dc.description.department | 한국과학기술원 : 화학과, | - |
dc.identifier.uid | 020035842 | - |
dc.contributor.localauthor | Lee, Yoon-Sup | - |
dc.contributor.localauthor | 이윤섭 | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.