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Items for "Semiempirical AM1"

Structure characterization of molecular complexes for non-linearoptical materials. II. 1 : 1 complexes of 4-methyl-morfoline-N-oxide (1) and 3-picoline-N-oxide (2) with 2,4,6-trinitrophenol, studied by X-ray, AM1 and DFT calculations

(1) C6H2N3O7– · C5H12NO2+, Mr = 346.26, P21/c, a = 7.2356(6), b = 10.5765(9), c = 19.593(2) Å, β = 95.101(6)°, V = 1493.5(2) Å3, Z = 4, R1 = 0.0414; (2) C6H2N3O7– · C6H8NO+, Mr = 338.24, P21/n, a = 7.8713(5), b = 6.1979(7), c = 28.697(3) Å, β = 90.028(7)°, V = 1400.0(2) Å3, Z = 4, R1 = 0.0416...

Keywords: Supramolecular synthesis, Hydrogen bond, Picrate, (Hyper)polarizability, Semiempirical AM1

08/2007 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag
Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations

(1) C13H13N3O5, Mr = 291.26, P-1, a = 7.4629(9), b = 7.9203(9), c = 12.126(2) Å, α = 86.804(5), β = 78.471(7), γ = 69.401(8)°, V = 657.3(2) Å3, Z = 2, R1 = 0.0454; (2) C11H12N2O4, Mr = 236.23, Pbca, a = 7.2713(9), b = 14.234(1), c = 20.848(3) Å, V = 2157.8(4) Å3, Z = 8, R1 = 0.0504; (3) C13H13N2O3Cl, Mr = 280.70, P2/n, a = 17.344(2), b = 9.237(1), c = 18.398(2) Å; β = 92.61(2)°, V = 2944.4(6) Å3, Z = 8, R1 = 0.0714...

Keywords: Calcium channel modulators, Dihydropyrimidinones, Single crystal structure analysis, X-ray diffraction, Semiempirical AM1

12/2007 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag