Ab initio/DFT/GIAO-CCSD(T) calculational study of the t-butyl cation: Comparison of experimental data with structures, energetics, IR vibrational frequencies, and 13C NMR chemical shifts indicating preferred C s conformation

Journal of Physical Chemistry A

Volumn 113, Issue 24, 2009, Pages 6795-6799

  Rasul, Golam ^a   Chen, Jonathan L ^a   Prakash, G K Surya ^a   Olah, George A ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; C-H BOND; CCSD; ELECTRON DONATION; EXPERIMENTAL DATA; GLOBAL ENERGY MINIMA; IR ABSORPTION; METHYL ROTATION; NMR CHEMICAL SHIFTS; VIBRATIONAL FREQUENCIES;

CHEMICAL SHIFT; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POSITIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

CONFORMATIONS;

BUTANE; CARBON; CATION;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; INFRARED SPECTROPHOTOMETRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; STANDARD; THERMODYNAMICS; VIBRATION;

BUTANES; CARBON ISOTOPES; CATIONS; COMPUTER SIMULATION; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY; REFERENCE STANDARDS; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS; VIBRATION;

EID: 67049097347     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903002z     Document Type: Article

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