## Abstract AM1 semi‐empirical method was used to optimize the barbituric acid derivatives substituted with glucosyl **B**~1–5~(series **B**), and the thiobarbituric acid derivatives substituted with glucosyl **T**~1–5~ (series**T**). Based on the optimized structures, INDO/CI method was adopted to
Theoretical studies on the electronic spectra and second-order nonlinear optical properties of N-methyl-2-(2′-thiophene)-pyrrolo[3,4]C60
✍ Scribed by Yongjun Liu; Dongju Zhang; Haiquan Hu; Chengbu Liu
- Book ID
- 114141491
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 170 KB
- Volume
- 545
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
Possible isomers of Buckminsterfullerene derivatives C O and C O 60 2 60 3 are studied with the semiempirical quantum mechanical INDO method. The C O 60 2 isomer of C symmetry, where the epoxy oxygen atoms are on the 6᎐6 bond of a s hexagon, is found most stable. The C O isomer of C symmetry with a
## Abstract The static and the second harmonic generation second‐order nonlinear susceptibilities, χ^(2)^, of 3‐methyl‐4‐nitropyridine __N__‐oxide, 2‐carboxylic acid‐4‐nitropyridine‐1‐oxide, 2‐methyl‐4‐nitroaniline, and __m__‐nitroaniline crystals are calculated using a model that combines accurate