Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazine.

PubWeight™: 0.75‹?›

🔗 View Article (PMID 25038634)

Published in J Mol Model on July 20, 2014

Authors

Junqing Yang1, Xuedong Gong, Guixiang Wang

Author Affiliations

1: Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.

Articles cited by this

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B Condens Matter (1988) 93.32

Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe. J Am Chem Soc (1996) 4.15

Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity. Org Lett (2001) 2.01

Which NICS aromaticity index for planar pi rings is best? Org Lett (2006) 1.45

Computational studies on the crystal structure, thermodynamic properties, detonation performance, and pyrolysis mechanism of 2,4,6,8-tetranitro-1,3,5,7-tetraazacubane as a novel high energy density material. J Phys Chem A (2011) 1.36

Melem (2,5,8-triamino-tri-s-triazine), an important intermediate during condensation of melamine rings to graphitic carbon nitride: synthesis, structure determination by X-ray powder diffractometry, solid-state NMR, and theoretical studies. J Am Chem Soc (2003) 1.13

Synthesis and structure of 2,5,8-triazido-s-heptazine: an energetic and luminescent precursor to nitrogen-rich carbon nitrides. J Am Chem Soc (2004) 0.98

From triazines to heptazines: deciphering the local structure of amorphous nitrogen-rich carbon nitride materials. J Am Chem Soc (2008) 0.89

A theoretical study on 1,5-diazido-3-nitrazapentane (DANP) and 1,7-diazido-2,4,6-trinitrazaheptane (DATNH): molecular and crystal structures, thermodynamic and detonation properties, and pyrolysis mechanism. J Mol Model (2013) 0.84

Accurate calculation of aromaticity of benzene and antiaromaticity of cyclobutadiene: new homodesmotic reactions. J Org Chem (2002) 0.84

Shannon entropy as a new measure of aromaticity, Shannon aromaticity. Phys Chem Chem Phys (2010) 0.84

Articles by these authors

Crystal density predictions for nitramines based on quantum chemistry. J Hazard Mater (2006) 1.77

Theoretical studies on the structures, thermodynamic properties, detonation properties, and pyrolysis mechanisms of spiro nitramines. J Phys Chem A (2006) 1.47

Association between testing for human immunodeficiency virus and changes in risk behaviors among injecting drug users in southern China. Sex Transm Dis (2009) 1.41

Computational studies on the crystal structure, thermodynamic properties, detonation performance, and pyrolysis mechanism of 2,4,6,8-tetranitro-1,3,5,7-tetraazacubane as a novel high energy density material. J Phys Chem A (2011) 1.36

Substituent effects on the properties related to detonation performance and sensitivity for 2,2',4,4',6,6'-hexanitroazobenzene derivatives. J Phys Chem A (2011) 1.35

HIV prevalence and risk behaviors among male clients of female sex workers in Yunnan, China. J Acquir Immune Defic Syndr (2010) 1.28

Sexual behavior and risks for HIV infection and transmission among male injecting drug users in Yunnan, China. Int J Infect Dis (2008) 1.24

Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO). J Mol Model (2014) 1.06

Structure and dynamics of retrotransposons at wheat centromeres and pericentromeres. Chromosoma (2008) 1.05

Factors associated with HIV testing history and HIV-test result follow-up among female sex workers in two cities in Yunnan, China. Sex Transm Dis (2011) 1.04

Theoretical studies on polynitro-1,3-bishomopentaprismanes as potential high energy density compounds. J Hazard Mater (2008) 1.02

Prevalence and predictors of herpes simplex virus type 2 infection among female sex workers in Yunnan Province, China. Int J STD AIDS (2008) 1.01

Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β). J Mol Model (2014) 1.01

Theoretical studies on the heats of formation, detonation properties, and pyrolysis mechanisms of energetic cyclic nitramines. J Phys Chem A (2011) 1.00

A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes. J Hazard Mater (2009) 1.00

Drug use and sex work: competing risk factors for newly acquired HIV in Yunnan, China. PLoS One (2013) 0.96

The Peru Cervical Cancer Prevention Study (PERCAPS): the technology to make screening accessible. Gynecol Oncol (2013) 0.92

Looking for high energy density compounds among 1,3-bishomopentaprismane derivatives with CN, NC, and ONO(2) groups. J Phys Chem A (2009) 0.91

Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide. J Mol Model (2011) 0.89

Application of the BED capture enzyme immunoassay for HIV incidence estimation among female sex workers in Kaiyuan City, China, 2006-2007. Int J Infect Dis (2010) 0.88

A study of the solvent effect on the morphology of RDX crystal by molecular modeling method. J Mol Model (2013) 0.88

Theoretical studies on the stability, detonation performance and possibility of synthesis of the nitro derivatives of epoxyethane. J Mol Model (2014) 0.85

A theoretical study on 1,5-diazido-3-nitrazapentane (DANP) and 1,7-diazido-2,4,6-trinitrazaheptane (DATNH): molecular and crystal structures, thermodynamic and detonation properties, and pyrolysis mechanism. J Mol Model (2013) 0.84

Divergence in centromere structure distinguishes related genomes in Coix lacryma-jobi and its wild relative. Chromosoma (2009) 0.83

Prediction of crystal morphology of cyclotrimethylene trinitramine in the solvent medium by computer simulation: a case of cyclohexanone solvent. J Phys Chem A (2014) 0.83

Hydrogen-bonding interactions and properties of energetic nitroamino[1,3,5]triazine-based guanidinium salts: DFT-D and QTAIM studies. Chem Asian J (2012) 0.83

QSARs for congener-specific toxicity of polyhalogenated dibenzo-p-dioxins with DFT and WHIM theory. Ecotoxicol Environ Saf (2008) 0.82

Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model. J Mol Model (2014) 0.82

A computational study on the photoelectric properties of various Bi2O3 polymorphs as visible-light driven photocatalysts. J Mol Model (2014) 0.81

A theoretical study on the structure, intramolecular interactions, and detonation performance of hydrazinium dinitramide. Chem Asian J (2013) 0.81

Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants. J Mol Model (2011) 0.80

DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO. J Mol Model (2015) 0.80

Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring. J Mol Model (2015) 0.79

[Coblation tonsillectomy versus blunt dissection tonsillectomy]. Lin Chuang Er Bi Yan Hou Ke Za Zhi (2006) 0.79

Screening nitrogen-rich bases and oxygen-rich acids by theoretical calculations for forming highly stable salts. Chemphyschem (2014) 0.79

Cyclosporin A induces cardiomyocyte injury through calcium-sensing receptor-mediated calcium overload. Pharmazie (2011) 0.77

Microbicide acceptability and associated factors among female sex workers and male clients in Kaiyuan county, Yunnan province, China. J Acquir Immune Defic Syndr (2010) 0.76

Bis[1-benzyl-3-(quinolin-8-ylmeth-yl)-2,3-dihydro-1H-imidazol-2-yl]dibromido-palladium(II) acetonitrile disolvate. Acta Crystallogr Sect E Struct Rep Online (2011) 0.75

Development and bioassay of transgenic Chinese cabbage expressing potato proteinase inhibitor II gene. Breed Sci (2012) 0.75

Knowledge of HIV seropositivity is a predictor for initiation of illicit drug use: incidence of drug use initiation among female sex workers in a high HIV-prevalence area of China. Drug Alcohol Depend (2011) 0.75

Computational investigations into the substituent effects of -N₃, -NF₂, -NO₂, and -NH₂ on the structure, sensitivity and detonation properties of N, N'-azobis(1,2,4-triazole). J Mol Model (2014) 0.75

Mixed Self-assembly of Polyethylene Glycol and Aptamer on Polydopamine Surface for Highly Sensitive and Low Fouling Detection of Adenosine Triphosphate in Complex Media. ACS Appl Mater Interfaces (2017) 0.75

[Diagnosis and treatment of esophageal perforation induced by esophageal foreign body in children]. Lin Chung Er Bi Yan Hou Tou Jing Wai Ke Za Zhi (2015) 0.75

[Impact factors analysis on child neglect of children aged 3-6 year-old in rural areas of China]. Zhonghua Yu Fang Yi Xue Za Zhi (2015) 0.75

Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations. J Mol Model (2014) 0.75

A simple, fast and convenient new method for predicting the stability of nitro compounds. J Comput Aided Mol Des (2015) 0.75

Synthesis and quantum chemical studies of new 4-aminoquinazoline derivatives as Aurora A/B kinase inhibitors. Chem Biol Drug Des (2012) 0.75

High-Grade Cervical Intraepithelial Neoplasia Detected by Colposcopy-Directed or Random Biopsy Relative to Age, Cytology, Human Papillomavirus 16, and Lesion Size. J Low Genit Tract Dis (2016) 0.75

Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cages. J Mol Model (2015) 0.75

Theoretical study of the stabilities and detonation performance of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives. J Mol Model (2015) 0.75