In order to investigate whether zinc atom is compatible with 1, 3, 3-trinitroazetidine(TNAZ) structure, TNAZ+Zn and 2 TNAZ+Zn composite systems have been considered within the constraints of density functional theory ...In order to investigate whether zinc atom is compatible with 1, 3, 3-trinitroazetidine(TNAZ) structure, TNAZ+Zn and 2 TNAZ+Zn composite systems have been considered within the constraints of density functional theory at the level of B3 LYP/6-31++G(d,p) and ωB97 X-D/6-31++G(D,P). In the case of TNAZ+Zn composite the both level of calculations resulted that one of the C-NO2 bonds of TNAZ undergoes bond cleavage. However, as the zinc content decreases by increasing the TNAZ content, C-NO2 bond elongation considerably decreases, although it is still longer than the similar bonds in 2 TNAZ+Zn composite in which zinc, by weight, is 7.14%. In all the cases the zinc atom acquires positive charge. The results indicate that the interfrontier molecular orbital energy gaps(HOMO-LUMO energy difference) of the composites decrease as the zinc content decreases.展开更多
The synthesis of an new photochromical compound,1,3,3 trimethyl 6′ (1 piperidinyl) spiro[2h indole 2,3′ [3H]pyridobenzoxazine (SP3),and an improved way for the synthesis of 6 hydroxyquinoline were descrided.The abso...The synthesis of an new photochromical compound,1,3,3 trimethyl 6′ (1 piperidinyl) spiro[2h indole 2,3′ [3H]pyridobenzoxazine (SP3),and an improved way for the synthesis of 6 hydroxyquinoline were descrided.The absorption spectrum of the colored metastable form SP3 shows prominent absorption peak at 560nm at 60℃?展开更多
The crystal and molecular structure of 4, 5-trans-2-amino-1, 3, 3-tri-cyano-4, 5-di(4-chlorophenyl) cyclopentene. ethanol - monohydrate has been deter-mined by X-ray diffraction method. The crystal (C20H12N4Cl2. C2H6O...The crystal and molecular structure of 4, 5-trans-2-amino-1, 3, 3-tri-cyano-4, 5-di(4-chlorophenyl) cyclopentene. ethanol - monohydrate has been deter-mined by X-ray diffraction method. The crystal (C20H12N4Cl2. C2H6O. H2O, Mr=443. 33) is triclinic with space group P1, a= 11. 033(4), b= 12. 199(3), c= 10. 732(3) A, a=114. 46(2), β=118. 33(3) γ=81. 56(3), V=1155- 1(7) A3, Z=2, Dc= 1. 275g/cm3, μ(MoKa) = 3. 05cm-1, F(000) = 460, R= 0. 070, Rw = 0. 089 for1965 observed reflections (I>3(I)). The phenyl groups are in equatorial positionsand form dihedral angles of 67. 89 and 63. 77° with the central 5-ring. X-ray analysisreveals that in the five membered ring the C (1) -C (2) bond is longer than normal double C=C bond while the C(2) -N (2) bond is shorter than normal C(sp)2-N bond.展开更多
文摘In order to investigate whether zinc atom is compatible with 1, 3, 3-trinitroazetidine(TNAZ) structure, TNAZ+Zn and 2 TNAZ+Zn composite systems have been considered within the constraints of density functional theory at the level of B3 LYP/6-31++G(d,p) and ωB97 X-D/6-31++G(D,P). In the case of TNAZ+Zn composite the both level of calculations resulted that one of the C-NO2 bonds of TNAZ undergoes bond cleavage. However, as the zinc content decreases by increasing the TNAZ content, C-NO2 bond elongation considerably decreases, although it is still longer than the similar bonds in 2 TNAZ+Zn composite in which zinc, by weight, is 7.14%. In all the cases the zinc atom acquires positive charge. The results indicate that the interfrontier molecular orbital energy gaps(HOMO-LUMO energy difference) of the composites decrease as the zinc content decreases.
基金supported by the National Natural Science Foundation of China(20573098)Science and Technology Foundation of the National Defense Key Laboratory of Propellant and Explosive Combustion in China(9140C3501020901)~~
文摘The synthesis of an new photochromical compound,1,3,3 trimethyl 6′ (1 piperidinyl) spiro[2h indole 2,3′ [3H]pyridobenzoxazine (SP3),and an improved way for the synthesis of 6 hydroxyquinoline were descrided.The absorption spectrum of the colored metastable form SP3 shows prominent absorption peak at 560nm at 60℃?
文摘The crystal and molecular structure of 4, 5-trans-2-amino-1, 3, 3-tri-cyano-4, 5-di(4-chlorophenyl) cyclopentene. ethanol - monohydrate has been deter-mined by X-ray diffraction method. The crystal (C20H12N4Cl2. C2H6O. H2O, Mr=443. 33) is triclinic with space group P1, a= 11. 033(4), b= 12. 199(3), c= 10. 732(3) A, a=114. 46(2), β=118. 33(3) γ=81. 56(3), V=1155- 1(7) A3, Z=2, Dc= 1. 275g/cm3, μ(MoKa) = 3. 05cm-1, F(000) = 460, R= 0. 070, Rw = 0. 089 for1965 observed reflections (I>3(I)). The phenyl groups are in equatorial positionsand form dihedral angles of 67. 89 and 63. 77° with the central 5-ring. X-ray analysisreveals that in the five membered ring the C (1) -C (2) bond is longer than normal double C=C bond while the C(2) -N (2) bond is shorter than normal C(sp)2-N bond.
