Determination of absolute configurations of chiral molecules using ab initio time-dependent density functional theory calculations of optical rotation: How reliable are absolute configurations obtained for molecules with small rotations?

Chirality

Volumn 17, Issue SUPPL., 2005, Pages

  Stephens, P J ^a   McCann, D M ^a   Cheeseman, J R ^b   Frisch, M J ^b  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b GAUSSIAN INC   (United States)

Author keywords

Absolute configuration; Density Functional Theory; Optical rotation

Indexed keywords

1,2 DIMETHYLCYCLOPROPANE; 2 (1 HYDROXYETHYL)CHROMEN 4 ONE; 2 BORNENE; 2H NAPHTHO[1,8 BC]THIOPHENE 1 OXIDE; 3 CARENE; 6 BROMO 2 (1 HYDROXYETHYL)CHROMEN 4 ONE; 7 METHYLBICYCLO[3.3.1]NONANE 2,9 DIONE; 9 PHENANTHRYL METHYL SULFOXIDE; ALKANE DERIVATIVE; ALKENE DERIVATIVE; ANDROSTANE DERIVATIVE; BETA PINENE; BICYCLO[3.3.1]NONANE 2,6 DIONE; BICYCLO[3.3.1]NONANE 2,7 DIONE; BICYCLO[3.3.1]NONANE 2,9 DIONE; BISHOMOCUBANE; CALARANE; FENCHANE; ISOCAMPHANE; ISOSTEVANE; KETONE; NAPHTHO[1,8 CD] 1,2 DITHIOLE 1 OXIDE; ORGANIC COMPOUND; PERHYDROTRIPHENYLENE; PHENYLGLYCIDIC ACID DERIVATIVE; PINANE; PINENE; SODIUM; SOLVENT; UNCLASSIFIED DRUG; UNINDEXED DRUG;

AB INITIO CALCULATION; CHIRALITY; CONFERENCE PAPER; CONFORMATION; DENSITY FUNCTIONAL THEORY; DIPOLE; ENANTIOMER; METHODOLOGY; MONTE CARLO METHOD; OPTICAL ROTATION; ORGANIC CHEMISTRY; PREDICTION; PRIORITY JOURNAL; RELIABILITY; TIME;

EID: 18744367658     PISSN: 08990042     EISSN: None     Source Type: Journal    
DOI: 10.1002/chir.20109     Document Type: Conference Paper

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