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Volumn 24, Issue 3, 2003, Pages 319-327

Molecular mechanics (MM3) calculations on lithium amide compounds

Author keywords

Asymmetric synthesis; Lewis bonding potential; Lithium amide; MM3; Molecular mechanics

Indexed keywords

AMINES; CATALYSTS; CHEMICAL BONDS; CONFORMATIONS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; ORGANOMETALLICS; QUANTUM THEORY;

EID: 0037330574     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10161     Document Type: Article
Times cited : (10)

References (28)
  • 19
    • 0013360872 scopus 로고    scopus 로고
    • note
    • The second equation (P > 3.02) is used to prevent two atoms from mathematically fusing when they get too close.
  • 22
    • 0013360553 scopus 로고    scopus 로고
    • note
    • In the case where the center of the electron density of an atom does not coincide with the center of the mass due to the electron delocalization in the chemical bond (X-H bond: X = any nonhydrogen atom, for example), the reduction of the van der Waals radius of the corresponding atom is usually carried out in the MM3 force field. With regard to the van der Waals radius of lithium in the lithium amide, reduction by 15% was the best value to reproduce the calculated results done by the quantum mechanical methods.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.