Competition and interplay between σ-hole and π-hole interactions: A computational study of 1:1 and 1:2 complexes of nitryl halides (O 2NX) with ammonia

Journal of Physical Chemistry A

Volumn 116, Issue 21, 2012, Pages 5199-5206

  Solimannejad, Mohammad ^a   Ramezani, Vahid ^a   Trujillo, Cristina ^b   Alkorta, Ibon ^b   Sánchez Sanz, Goar ^b   Elguero, José ^b  

^a ARAK UNIVERSITY   (Iran)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS IN MOLECULES; BLUE SHIFT; BOND-STRETCHING; CCSD; COMPUTATIONAL STUDIES; ENERGETIC EFFECT; GAIN INSIGHT; HOLE INTERACTIONS; INTERACTION ENERGIES; LONE PAIR; MANY-BODY INTERACTIONS; NATURAL BOND ORBITAL; QUANTUM CALCULATION; RED SHIFT; STABILIZATION ENERGY; STRETCHING FREQUENCY; ZERO-POINT VIBRATIONAL ENERGIES;

AMMONIA; CHLORINE COMPOUNDS;

COMPLEXATION;

AMMONIA; NITRITE; NITRYL CHLORIDE;

ARTICLE; CHEMISTRY; ELECTRON; QUANTUM THEORY; THERMODYNAMICS;

AMMONIA; ELECTRONS; NITRITES; QUANTUM THEORY; THERMODYNAMICS;

EID: 84861760663     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp300540z     Document Type: Article

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