Importance of weak interactions in developing 1,3-bis(4,6-dimethyl-1H- nicotinonitrile-1-yl)1,3-dioxy propane polymorphs

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 79, Issue 5, 2011, Pages 1267-1275

  Tewari, Ashish Kumar ^a   Singh, Ved Prakash ^a   Dubey, Rashmi ^a   Puerta, Carmen ^b   Valerga, Pedro ^b   Verma, Rajnikant ^c  

^a BANARAS HINDU UNIVERSITY   (India)

^b Materiales e Ingenieria Metalurgica   (Spain)

^c UNIVERSITY OF JAMMU   (India)

Author keywords

DFT; NMR; Polymorph; Spectroscopy; Weak interactions; X ray

Indexed keywords

B3LYP METHOD; B3LYP/6-31G; BASIS SETS; DFT; DFT CALCULATION; EXPERIMENTAL VALUES; FT-IR SPECTRUM; LONE PAIR; MONOCLINIC SPACE GROUPS; NMR SPECTRUM; NON-COVALENT INTERACTION; OPTIMIZED GEOMETRIES; POLYMORPH; SINGLE CRYSTAL X-RAY DIFFRACTION; SOLID-PHASE; WAVE NUMBERS; WEAK INTERACTIONS;

DIFFRACTION; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SINGLE CRYSTALS; X RAY DIFFRACTION;

PROPANE;

1,3 BIS(4,6 DIMETHYL 1H NICOTINONITRILE 1 YL)1,3 DIOXY PROPANE; 1,3-BIS(4,6-DIMETHYL-1H-NICOTINONITRILE-1-YL)1,3-DIOXY PROPANE; NICOTINIC ACID DERIVATIVE; NITRILE; PROPANE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; INFRARED SPECTROSCOPY; METABOLISM; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; VIBRATION; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; NICOTINIC ACIDS; NITRILES; PROPANE; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION; X-RAY DIFFRACTION;

EID: 79960207273     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.04.053     Document Type: Article

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