theoretical study of tetrahedrane derivatives

نویسندگان

mehdi nabati

chemistry department, faculty of science, azarbaijan shahid madani university, tabriz, iran mehrdad mahkam

chemistry department, faculty of science, azarbaijan shahid madani university, tabriz, iran yaser gholizade atani

mathematics department, faculty of science, azarbaijan shahid madani university, tabriz, iran

چکیده

tetrahedrane is most strained and the smallest cage compound. it attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. however, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. modeling of molecules for determination of structuralproperties of them prior to synthesizing molecule in the laboratory is an important method. thecomputational chemistry is more completely in understanding a problem. in present study, the densityfunctional theory (dft-b3lyp) method with 6-31g (d) basis set was used for optimizing andstudying the electronic structural and detonation properties of tetrahedrane derivatives at 298.15 ktemperature and 1 atmosphere pressure. the results show the tetrahedrane system with more electronwithdrawing groups will be deviated from standard and stable state. and also, the –nhnh2, -nhno2, -no2 and -ono2 groups give the detonation property to the tetrahedrane system.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Theoretical study of tetrahedrane derivatives

Tetrahedrane is most strained and the smallest cage compound. It attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. However, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. Modeling of molecules for determination of structuralproperties...

متن کامل

DFT Study of 1H-tetrazolyl derivatives of tetrahedrane

Tetrazole-containing compounds have been the subject of much recent research because of theirpotential as high energy density materials (HEDMs). In this work, theoretical studies on the 1Htetrazolylderivatives of tetrahedrane were done at the density functional theory (DFT) method withthe 6-31G(d) basis set without any symmetrical restrictions in order to find the structural andenergetically pr...

متن کامل

Theoretical Study of Acenaphthylene and its Derivatives

Polycyclic Aromatic Hydrocarbon (PAH) plays an important role in the formation of combustion-generatedparticles such as soot, and their presence in atmosphere aerosols has been widely shown. The formation of five-membered rings, detected in combustion effluent, is of great interest due to their genotoxic activity.The present study reports an investigation of the electronic structure of Acenapht...

متن کامل

the study of practical and theoretical foundation of credit risk and its coverage

پس از بررسی هر کدام از فاکتورهای نوع صنعت, نوع ضمانت نامه, نرخ بهره , نرخ تورم, ریسک اعتباری کشورها, کارمزد, ریکاوری, gdp, پوشش و وثیقه بر ریسک اعتباری صندوق ضمانت صادرات ایران مشخص گردید که همه فاکتورها به استثنای ریسک اعتباری کشورها و کارمزد بقیه فاکتورها رابطه معناداری با ریسک اعتباری دارند در ضمن نرخ بهره , نرخ تورم, ریکاوری, و نوع صنعت و ریسک کشورها اثر عکس روی ریسک اعتباری داردو پوشش, وثی...

15 صفحه اول

dft study of 1h-tetrazolyl derivatives of tetrahedrane

tetrazole-containing compounds have been the subject of much recent research because of theirpotential as high energy density materials (hedms). in this work, theoretical studies on the 1htetrazolylderivatives of tetrahedrane were done at the density functional theory (dft) method withthe 6-31g(d) basis set without any symmetrical restrictions in order to find the structural andenergetically pr...

متن کامل

theoretical study of acenaphthylene and its derivatives

polycyclic aromatic hydrocarbon (pah) plays an important role in the formation of combustion-generatedparticles such as soot, and their presence in atmosphere aerosols has been widely shown. the formation of five-membered rings, detected in combustion effluent, is of great interest due to their genotoxic activity.the present study reports an investigation of the electronic structure of acenapht...

متن کامل

منابع من

با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید


عنوان ژورنال:
journal of physical and theoretical chemistry

جلد ۱۳، شماره ۱، صفحات ۳۵-۵۹

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023