Impact of intermolecular hydrogen bond on structural properties of phenylboronic acid: Quantum chemical and X-ray study

Journal of Physical Organic Chemistry

Volumn 21, Issue 6, 2008, Pages 472-482

  Cyrański, Michał K ^b   Jezierska, Aneta ^c   Klimentowska, Paulina ^b   Panek, Jarosław J ^d   Sporzyński, Andrzej ^a  

^a WARSAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b UNIVERSITY OF WARSAW   (Poland)

^c UNIVERSITY OF WROC AW   (Poland)

^d NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

AIM; BSSE; CPMD; DFT; ELF; Hydrogen bond; MP2; PED; Phenylboronic acid; SAPT; X ray structure

Indexed keywords

ATOMIC PHYSICS; ATOMS; BINDING ENERGY; BINDING SITES; CARBOXYLIC ACIDS; CHEMICAL ANALYSIS; CHEMICAL PROPERTIES; CHEMICAL SENSORS; COMPLEXATION; DYNAMICS; ELECTRONIC STRUCTURE; FLOW INTERACTIONS; FUNCTION EVALUATION; HYDROGEN; HYDROGEN BONDS; INFRARED SPECTROSCOPY; METAL CLADDING; MOLECULAR DYNAMICS; MOLECULES; NONMETALS; NORMAL DISTRIBUTION; OLIGOMERS; ORGANIC ACIDS; PERTURBATION TECHNIQUES; PHOTORESISTS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS; STRUCTURAL ANALYSIS; STRUCTURAL PROPERTIES;

(PL) PROPERTIES; ANHARMONICITY; APPLIED (CO); ATOMS-IN-MOLECULES (AIM); BASIS SET SUPERPOSITION ERROR (BSSE); BORON ATOMS; CAR-PARRINELLO (CPMD) APPROACHES; CAR-PARRINELLO MOLECULAR DYNAMICS (CPMD); CARBOXYLIC ACID DIMERS; CHARACTERISTIC FREQUENCIES; COMPUTATIONAL RESULTS; DENSITY-FUNCTIONAL THEORY (DFT); DINGER EQUATION; DYNAMICAL PROCESSES; ELECTRON-LOCALIZATION FUNCTION (ELF); HYDROGEN BONDING STRENGTH; HYDROGEN BRIDGES; INFRARED (IR); INTERACTION ENERGIES; INTERACTION ENERGY DECOMPOSITION; INTERMOLECULAR HYDROGEN; NORMAL MODES; PERTURBATION THEORY (PT); PHENYLBORONIC ACID (PBA); PHYSICO CHEMICALS; POTENTIAL ENERGY DISTRIBUTION (PED); POTENTIAL FUNCTIONS; QUANTUM CHEMICALS; SECOND ORDERS; SPECTROSCOPIC METHODS; SPECTROSCOPY MEASUREMENTS; STRUCTURAL MOTIFS; STRUCTURE AND PROPERTIES; SYMMETRY-ADAPTED PERTURBATION THEORY (SAPT); TOPOLOGICAL ANALYSIS; X RAY STRUCTURAL ANALYSIS; X RAY STUDIES;

DENSITY FUNCTIONAL THEORY;

EID: 46649106691     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.1389     Document Type: Article

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