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Volumn 132, Issue 40, 2010, Pages 14191-14202

The thermosalient phenomenon. "jumping crystals" and crystal chemistry of the anticholinergic agent oxitropium bromide

Author keywords

[No Author keywords available]

Indexed keywords

ACCUMULATED STRAIN; CELL VOLUME; CONFORMATIONAL CHANGE; DIRECT OBSERVATION; ESTER LINKAGES; HIGH TEMPERATURE PHASE; HIGHER TEMPERATURES; ION PAIRS; MELTING TEMPERATURES; MOLECULAR LEVELS; MOLECULAR SHUTTLE; NEUTRAL COMPOUNDS; PHENYL RINGS; PHOTOCHEMICAL REARRANGEMENT; POTENTIAL APPLICATIONS; ROOM TEMPERATURE; STRUCTURE DETERMINATION; UV IRRADIATION; UV LIGHT;

EID: 77957715969     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja105508b     Document Type: Article
Times cited : (159)

References (94)
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    • Briefly, the PEANUT program works as follows. The tensor U that describes the mean square displacement (MSD) of the atoms can be represented in a number of ways: (a) as the second order ellipsoidal surface, as is commonly presented in ORTEP (Oak Ridge Thermal Ellipsoid Plotting) plots, or (b) as a surface of an ovaloid which is a sixth-order surface that can represent the MSD. The square root of the MSD (RMSD) can be represented by a quartic surface. The PEANUT program was written to calculate and graphically present the differences between surfaces (e.g., ORTEP surfaces) of two determinations of the same molecular structure, for instance, between a theoretical calculation and an experimental one, or as in the present case for structures determined at different temperatures
    • Briefly, the PEANUT program works as follows. The tensor U that describes the mean square displacement (MSD) of the atoms can be represented in a number of ways: (a) as the second order ellipsoidal surface, as is commonly presented in ORTEP (Oak Ridge Thermal Ellipsoid Plotting) plots, or (b) as a surface of an ovaloid which is a sixth-order surface that can represent the MSD. The square root of the MSD (RMSD) can be represented by a quartic surface. The PEANUT program was written to calculate and graphically present the differences between surfaces (e.g., ORTEP surfaces) of two determinations of the same molecular structure, for instance, between a theoretical calculation and an experimental one, or as in the present case for structures determined at different temperatures.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.