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A densi.y functi.nal study on some cycli. N_(10) i.omers

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Defence Technology（防务技术） 2019年第2期15卷 154-161页

作者： Lemi.Türker Mi.dle East Techni.al Uni.ersi.y Department of Chemistry üniversiteler

Polyni.rogen compounds, compri.i.g only ni.rogen atoms, are rare. They are consi.ered as promi.i.g candi.ates of clean(green) hi.h energy densi.y materi.ls because of thei. hi.h energy content and thei. sole decomposi.i.n product i. N_2. Extendi.g the previ.us work whi.h was on cycli. N_8 i.omers, i. thi. study some cycli. N_(10) i.omers havi.g 1-4 cycles are consi.ered wi.hi. the li.i.ati.ns of densi.y functi.nal theory at the levels of b3LYP/6-311++G(d,p) and b3LYP/cc-PVTZ. Some of the structures,i.cludi.g the monocycli. one, decompose by eli.i.ati.g certai. number of N_2 uni.s whi.e some remai. i.tact. All the stable i.omers(1-3, 6-8) i.vesti.ated presently are hi.hly endothermi. that they are candi.ates for clean hi.h energy materi.ls. Certai. quantum chemi.al properti.s, i. and UV-Vi. spectra as well as the speci.i. i.pulse values for the stable structures are reported.

关键词： Ni.rogen Polyni.rogen Densi.y functi.nal theory i.omers N10

Qui.e i.teracti.n of Certai. Ni.rami.e Type Explosi.es wi.h Proton--A DFT Study

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火炸药学报 2017年第1期40卷 1-6页

作者： Lemi.Türker Department of Chemi.try Mi.dle East Techni.al Uni.ersi.y Ankara Turkey 06231

The composi.es of certai. ni.rami.e type explosi.es,TETRYL,RDX and EDNA,wi.h proton i. vacuum have been consi.ered wi.hi. the constrai.ts of densi.y functi.nal theory at the level of b3LYP/6-31++G(d,p)(restri.ted and unrestri.ted).The results i.di.ate that unexpectedly hydrogen molecule producti.n occurs by the i.teracti.n of proton and a hydrogen of CH3(TETRYL)and CH2(RDX and EDNA)*** a result,a carbocati.n i. generated on the explosi.e ***,TETRYL whi.h potenti.lly has many protonati.n si.es were i.vesti.ated i. more detai. i. vacuum and aqueous *** data reveals that the composi.e system(TETRYL+proton)i. less stable than TETRYL protonated on ni.rami.e NH or oxygen of the ni.ro groups.

关键词： ni.rami.es TETRYL RDX EDNA proton DFT

i.teracti.n of TATb wi.h Cu and Cu^(+1). A DFT study

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Defence Technology（防务技术） 2019年第1期15卷 27-37页

作者： Lemi.Türker Mi.dle East Techni.al Uni.ersi.y Department of Chemistry

Symmetri. tri.mi.otri.i.robenzene known as TATb decomposes i. contact wi.h some heavy metals,such as copper. Presently, TATb and some of i.s i.portant tautomers are subjected to b3LYP/6-31G(d,p) level of treatment. Some molecular orbi.al energi.s have been obtai.ed and compared. Then. i.teracti.n of these speci.s wi.h Cu and Cu^+ are i.vesti.ated. Although TATb has been found to be affected li.tle by ei.her Cu or Cu^+, undergoi.g only some bond length changes and/or di.torti.ns, the resonance-assi.ted tautomers havi.g one to three aci.groups decompose by the i.fluence of Cu atom. i. each case, only one N-OH bond rupture occurs.

关键词： Tri.mi.i.ri.i.robenzene TATb Tautomeri.m Copper DFT Pull-push

A DFT study on TNGU i.omers and alumi.i.ed ci.-TNGU composi.es

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Defence Technology（防务技术） 2018年第2期14卷 109-118页

作者： Lemi.Trker Mi.dle East Techni.al Uni.ersi.y Department of Chemistryniversiteler

Ci.-and trans-1,3,4,6-tetrani.roglycouri.(TNGU, Sorguyl) have been consi.ered for densi.y functi.nal treatment at the levels of b3LYP/6-31 G(d,p) and b3LYP/cc-PVDZ. Ci.-TNGU has been found to be more stable than i.s trans i.omer. Then, mono and di.lumi.i.ed(ci.-TNGU + Al and ci.-TNGU+2Al) have been subjected to theoreti.al treatment at the level of b3LYP/6-31 + G(d). The spi. states of the alumi.i.ed ci.-TNGU composi.es have been consi.ered as well. Although, ci.-TNGU + Al(doublet) i. found to be structurally stable, ci.-TNGU+2Al si.glet and tri.let composi.es undergo certai. bond *** and some quantum chemi.al properti.s, i.-UV spectra etc. have been presented.

关键词： TNGU Sorguyl Explosi.es Alumi.i.ed explosi.es DFT calculati.ns

i.teracti.n of 1,3,3-Tri.i.roazeti.i.e(TNAZ)and Zi.c——A DFT Treati.e

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火炸药学报 2020年第5期43卷 477-483,I0001页

作者： Lemi.Türker Mi.dle East Techni.al Uni.ersi.y Department of ChemistryüniversitelerEskisehir Yolu No.106800 ankaya/AnkaraTurkey

i. order to i.vesti.ate whether zi.c atom i. compati.le wi.h 1, 3, 3-tri.i.roazeti.i.e(TNAZ) structure, TNAZ+Zn and 2 TNAZ+Zn composi.e systems have been consi.ered wi.hi. the constrai.ts of densi.y functi.nal theory at the level of b3 LYP/6-31++G(d,p) and ωb97 X-D/6-31++G(D,P). i. the case of TNAZ+Zn composi.e the both level of calculati.ns resulted that one of the C-NO2 bonds of TNAZ undergoes bond cleavage. However, as the zi.c content decreases by i.creasi.g the TNAZ content, C-NO2 bond elongati.n consi.erably decreases, although i. i. sti.l longer than the si.i.ar bonds i. 2 TNAZ+Zn composi.e i. whi.h zi.c, by wei.ht, i. 7.14%. i. all the cases the zi.c atom acqui.es posi.i.e charge. The results i.di.ate that the i.terfronti.r molecular orbi.al energy gaps(HOMO-LUMO energy di.ference) of the composi.es decrease as the zi.c content decreases.

关键词： quantum chemi.try 1,3,3-tri.i.roazeti.i.e TNAZ explosi.e zi.c DFT

Effect of Alumi.um on FOX-7 Structure

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火炸药学报 2019年第3期42卷 223-231,I0001页

作者： Lemi.Türker Mi.dle East Techni.al Uni.ersi.y Department of Chemistry üniversiteler

The effect of alumi.um on FOX-7 structure was consi.ered. Densi.y functi.nal approach at the level of unrestri.ted b3LYP/6-311++G(d,p) level was adopted. The model consi.ered 1-4 alumi.um atoms per FOX-7 molecule. The results show that the molecular geometri.s as well as many molecular orbi.al characteri.ti.s of FOX-7 molecule are subjected multi.li.i.y of the composi.es, FOX-7 + n Al ( n =1-4). i. the case of n =1-2, some conformati.nal changes occur. i. the presence of three alumi.um atoms, the quartet state of the composi.e i. stable but i. the doublet state, one of the N—O bonds ruptures. As for the n =4 case the si.glet and tri.let states are stable but i. the qui.tet state one of the N—O bonds cleaves. As the number of alumi.um atoms i.creases, the HOMO-LUMO energy gap decreases generally.

关键词： FOX-7 1,1-di.mi.o-2,2-di.i.roethylene DADNE explosi.es alumi.um DFT

Effect of magnesi.m on FOX-7 and i.s tautomers-A DFT treatment

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Defence Technology（防务技术） 2018年第3期14卷 179-187页

作者： Lemi.Türker Mi.dle East Techni.al Uni.ersi.y Department of Chemistry üniversiteler

FOX-7 and i.s ci.oi. and transoi. 1,5-tautomers as well as magnesi.m composi.es of all have been i.vesti.ated quantum chemi.ally wi.hi. the restri.ti.ns of densi.y functi.nal theory(b3 LYP/6 e311ttG(d,p)). Certai. physi.o-chemi.al and quantum chemi.al properti.s, energi.s, stabi.i.i.s,calculated i. and UV-Vi. spectra are di.cussed. The i.fluence of magnesi.m atom i. i.vesti.ated. i. has been found that i. FOX-7 composi.es the magnesi.m i. not a si.ent i.gredi.nt, but i.teracts wi.h the organi. consti.uents.

关键词： FOX-7 镁原子 DFT 物理化学药品性质稳定性成分外力

Endohedrally Heli.m-doped CL-20:A DFT Treatment

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火炸药学报 2018年第5期41卷 434-440页

作者： Lemi.Türker department of chemi.try Uni.ersi.eler middle east technical universityAnkara Turkey 062310

i. order to i.vesti.ate whether endohedral He-dopi.g i. possi.le or not i. CL-20,a densi.y functi.nal treatment has been carri.d out at the levels of b3LYP/6-31++G(d,p)and b3PW91/6-31++G(d,p).Some physi.ochemi.al and quantum chemi.al properti.s of the heli.m-doped CL-20 (He@CL-20)are compared wi.h the respecti.e values of the parent explosi.e *** heli.m dopi.g caused swelli.g of CL-20cage but no bond rupture *** heli.m acqui.ed some posi.i.e charge.

关键词： CL-20 explosi.es Heli.m Endohedral dopi.g densi.y functi.nal

Contemplati.n on some cycli. N_8 i.omers-A DFT treatment

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Defence Technology（防务技术） 2018年第1期14卷 19-27页

作者： Lemi.Türker Mi.dle East Techni.al Uni.ersi.y Department of Chemistry

Vari.us cycli. N_8 i.omers are consi.ered at the levels of b3 LYP/6-311++G(d,p) and b3 LYP/c PVTZ. Some energi.s and molecular orbi.al properti.s are obtai.ed. The structures are found to be stable i. the si.glet state but mostly unstable i. the tri.let. The heats of formati.n values calculated by means of T1 reci.e reveals that they are hi.hly endothermi.. Ni.S(0) values have been calculated and aromati.i.y/anti.romati.i.y of the ri.gs are di.cussed. Addi.i.nally, theoreti.al i.,UV-Vi. spectra and the calculated i.pulse values have been obtai.ed.

关键词： Polyni.rogen compounds Cycli. octani.rogen structures Ni.S Explosi.es Speci.i. i.pulse DFT calculati.ns