Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates

被引：13

作者：

Jozwiak, Kinga ^{[1
]}

Jezierska, Aneta ^{[1
]}

Panek, Jaroslaw J. ^{[1
]}

Goremychkin, Eugene A. ^{[2
]}

Tolstoy, Peter M. ^{[3
]}

Shenderovich, Ilya G. ^{[4
]}

Filarowski, Aleksander ^{[1
]}

机构：

[1] Univ Wroclaw, Fac Chem, 14 F Joliot Curie Str, PL-50383 Wroclaw, Poland

[2] Joint Inst Nucl Res, Frank Lab Neutron Phys, 6 F Joliot Curie Str, Dubna 141980, Russia

[3] St Petersburg State Univ, Inst Chem, Univ Skij Pr 26, St Petersburg 198504, Russia

[4] Univ Regensburg, Inst Organ Chem, Univ Str 31, D-93053 Regensburg, Germany

来源：

MOLECULES | 2020年 / 25卷 / 20期

基金：

俄罗斯科学基金会; 俄罗斯基础研究基金会;

关键词：

proton dynamics; carboxyl group; CPMD; DFT; IINS; IR; Raman; NMR; INELASTIC NEUTRON-SCATTERING; MOLECULAR-ORBITAL METHODS; POLARIZED IR-SPECTRA; NMR CHEMICAL-SHIFTS; X-RAY-DIFFRACTION; INFRARED-SPECTRA; VIBRATIONAL-SPECTRA; CRYSTAL-STRUCTURES; SALICYLIC-ACID; ACETIC-ACID;

D O I：

10.3390/molecules25204720

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Noncovalent interactions are among the main tools of molecular engineering. Rational molecular design requires knowledge about a result of interplay between given structural moieties within a given phase state. We herein report a study of intra- and intermolecular interactions of 3-nitrophthalic and 4-nitrophthalic acids in the gas, liquid, and solid phases. A combination of the Infrared, Raman, Nuclear Magnetic Resonance, and Incoherent Inelastic Neutron Scattering spectroscopies and the Car-Parrinello Molecular Dynamics and Density Functional Theory calculations was used. This integrated approach made it possible to assess the balance of repulsive and attractive intramolecular interactions between adjacent carboxyl groups as well as to study the dependence of this balance on steric confinement and the effect of this balance on intermolecular interactions of the carboxyl groups.

引用

页数：22