A theoretical study of spin density distributions and isotropic hyperfine couplings of N and P atoms in N@C60, P@C60, N@C70, N@C60(CH2)6, and N@C60(SiH2)6

✍ Scribed by Kaoru Kobayashi; Shigeru Nagase; Klaus-Peter Dinse

• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 196 KB
• Volume: 377
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)01100-x

✦ Synopsis

Spin density distributions and isotropic hyperfine coupling constants of N@C 60 , P@C 60 , N@C 70 , N@C 60 (CH 2 ) 6 , and N@C 60 (SiH 2 ) 6 are theoretically investigated by testing B3LYP and MP2 methods for the free N and P atoms. When N is encapsulated inside C 60 , the calculated spin density at nucleus N increases. In P@C 60 , the corresponding increase is much larger. N@C 60 has a slightly larger spin density at N than N@C 70 . These agree well with the observed isotropic hyperfine coupling constants. Upon addition of CH 2 groups on the N@C 60 cage, the spin density at N is slightly decreased. However, addition of SiH 2 groups increases significantly the spin density at the nitrogen nucleus.