Evaluation of the molecular polarizability using the IPPP-CLOPPA-IND-O/S method. Application to molecules of biological interest

被引：13

作者：

Botek, Edith ^{[1
]}

Giribet, Claudia ^{[2
]}

de Azua, Martin Ruiz ^{[2
]}

Negri, Ricardo Martin ^{[3
]}

Bernik, Delia ^{[3
]}

机构：

[1] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium

[2] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Fis, RA-1428 Buenos Aires, DF, Argentina

[3] Univ Buenos Aires, Inst Quim Fis Mat Medio Ambiente & Energia, RA-1428 Buenos Aires, DF, Argentina

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 30期

关键词：

D O I：

10.1021/jp711620m

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The IPPP-CLOPPA-INDO/S method is introduced to investigate the static molecular polarizability in macromolecules. As an example of application, the polarizability of phospholipidic compounds, with and without the presence of water molecules has been estimated. The IPPP technique was employed to calculate the polarizability of the polar head and the hydrocarbon chains separately to analyze the feasibility of evaluating the total polarizability of the molecule by addition of these two projected results. INDO/S dipole moments of different fragments of the complex molecule were obtained by means of localized molecular orbitals in order to evaluate the charge transfer in the system.

引用

页码：6992 / 6998

页数：7

共 43 条

[1]

[Anonymous], 1975, PMO THEORY ORGANIC C

[2] ANISOTROPIC LIGHT-SCATTERING FROM PHOSPHOLIPID-VESICLES [J].

ARAGON, SR ;

PECORA, R .

JOURNAL OF COLLOID AND INTERFACE SCIENCE, 1982, 89 (01) :170-184

[3]

BACON ADM, 1976, THESIS U GHELPH

[4] Aqueous solutions next to phospholipid membrane surfaces: Insights from simulations [J].

Berkowitz, ML ;

Bostick, DL ;

Pandit, S .

CHEMICAL REVIEWS, 2006, 106 (04) :1527-1539

[5]

BOTEK E, 1998, THESIS U BUENOS AIRE

[6] Circular dichroism of helical structures using semiempirical methods [J].

Botek, Edith ;

Champagne, Benoit .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (20)

[7] Implementation of the IPPP-CLOPPA-INDO/S method for the study of indirect nuclear spin coupling constants and its application to molecules containing tin nuclei [J].

Botek, EL ;

Aucar, GA ;

Cory, MG ;

Zerner, MC .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2000, 598 (02) :193-201

[8] Ordering of water molecules between phospholipid bilayers visualized by coherent anti-Stokes Raman scattering microscopy [J].

Cheng, JX ;

Pautot, S ;

Weitz, DA ;

Xie, XS .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2003, 100 (17) :9826-9830

[9]

CONTRERAS RH, 1993, J MOL STRUC-THEOCHEM, V103, P249, DOI 10.1016/0166-1280(93)87009-3

[10]

DEAZUA MCR, 1986, INT J QUANTUM CHEM, P585

← 1 2 3 4 5 →