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DFT Studies on Two Novel Explosives Based on the Guanidine-Fused Bicyclic Structure
Xing-Hui Ji,Bing-Cheng Hu,Huan-Qing Jia,Zu Liang Liu,Chun-Xu Lu 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.4
Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) theoretical level were performed for two novel explosives (compounds B and C) based on the guanidine-fused bicyclic skeleton C4N6H8 (A). The heats of formation (HOFs) were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the compounds have high positive HOF values (B, 1064.68 kJ·mol−1; C, 724.02 kJ·mol−1), high detonation properties (ρ, D and P values of 2.04 g·cm−3 and 2.21 g·cm−3, 9.98 km·s−1 and 10.99 km·s−1, 46.44 GPa and 59.91 Gpa, respectively) and meet the basic stability requirement. Additionally, feasible synthetic routes of the these high energy density compounds (HEDCs) were also proposed via retrosynthetic analysis.
DFT Studies on Two Novel Explosives Based on the Guanidine-Fused Bicyclic Structure
Jin, Xing-Hui,Hu, Bing-Cheng,Jia, Huan-Qing,Liu, Zu-Liang,Lu, Chun-Xu Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.4
Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) theoretical level were performed for two novel explosives (compounds B and C) based on the guanidine-fused bicyclic skeleton $C_4N_6H_8$ (A). The heats of formation (HOFs) were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the compounds have high positive HOF values (B, 1064.68 $kJ{\cdot}mol^{-1}$; C, 724.02 $kJ{\cdot}mol^{-1}$), high detonation properties (${\rho}$, D and P values of 2.04 $g{\cdot}cm^{-3}$ and 2.21 $g{\cdot}cm^{-3}$, 9.98 $km{\cdot}s^{-1}$ and 10.99 $km{\cdot}s^{-1}$, 46.44 GPa and 59.91 Gpa, respectively) and meet the basic stability requirement. Additionally, feasible synthetic routes of the these high energy density compounds (HEDCs) were also proposed via retrosynthetic analysis.
Zhu, Zu-An,Zhu, Zheng-Qiu,Cai, Hong-Xing,Liu, Ying Asian Pacific Journal of Cancer Prevention 2012 Asian Pacific journal of cancer prevention Vol.13 No.2
In order to investigate whether SKI-II could reverse drug resistance and its possible mechanisms, we treated SGC7901/DDP cells with SKI-II or SKI-II in combination with DDP. Then cell growth, apoptosis, micromorphological changes, and expression of SphK1, P-gp, NF-${\kappa}B$, Bcl-2 and Bax were assessed by MTT assay, flow cytometry, electron microscopy, immunocytochemistry and Western blot assay respectively. SGC7901/DDP cells were insensitive to cisplatin 2.5mg/L, but when pretreated with SKI-II, their proliferation was inhibited by cisplatin 2.5mg/L significantly, the inhibition rate increasing with time and dose. The apoptosis rate was also significantly elevated. Expression of SphK1 and P-gp was decreased significantly, Pearson correlation analysis showing significant correlation between the two (r=0.595, P<0.01). Expression of NF-${\kappa}B$ and Bcl-2 was decreased significantly,while that of Bax was increased, compared to the control group. There were significant correlations between SphK1 and NF-${\kappa}B$(r=0.723, P<0.01), NF-${\kappa}B$ and Bcl-2(r=0.768, P<0.01). All these data indicated that SKI-II could reverse drug resistance of SGC7901/DDP to cisplatin by down-regulating expression of P-gp and up-regulating apoptosis through down-regulation of SphK1. The increased apoptotic sensitivity of SGC7901/DDP to cisplatin was due to the decreasing proportion of Bcl-2/Bax via down-regulating NF-${\kappa}B$.
On the growth of solutions to linear complex differential equations on annuli
Nan Wu,Zu-Xing Xuan 대한수학회 2019 대한수학회보 Vol.56 No.2
In this note, we consider the growth of solutions to second order and higher order linear complex differential equations on annuli instead of the complex plane. We establish several theorems that are analogues of the results in the complex plane.
HAYMAN T DIRECTIONS OF MEROMORPHIC FUNCTIONS IN SOME ANGULAR DOMAINS
Nan Wu,Zu-Xing Xuan 대한수학회 2015 대한수학회보 Vol.52 No.1
This paper is devoted to investigate the singular directions of meromorphic functions in some angular domains. We will confirm the existence of Hayman T directions in some angular domains. This is a continuous work of Yang [8] and Zheng [10].
Three New Iridoid Glucosides from the Roots of Patrinia scabra
Lei Di,You-Xing Zhao,Kai-Jin Wang,Ling-Bo Zu,Ning Li,Zhi Wang 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.9
To probe the chemical constituents of Patrinia scabra, we undertook the phytochemical investigation on its roots, which led to the isolation and elucidation of three new iridoid glucosides, scabroside A-C (1-3), along with three known iridoids, jatamanin J (4), isopatriscabroside I (5) and loganic acid (6) from the aqueous fraction of the ethanolic extract of the roots. The structures and relative configurations of the three new compounds were elucidated by spectroscopic methods including IR, UV, MS, 1D and 2D NMR experiments. Compound 3 was an unusual iridoid with an oxygen bridge connecting C-3 and C-8.