Theoretical investigation on heats of formation for derivatives of 1,2,4-triazole

2011 ◽  
Author(s):  
Xinfang Su ◽  
Jinghua Wei ◽  
Wei Huang ◽  
Xinlu Cheng
Keyword(s):  
Theoretical Investigation ◽  
Heats Of Formation ◽  
Derivatives Of

Diyne Cyclization in Camphor Derivatives - Experimental and Theoretical Investigation

1996 ◽  
Vol 51 (11) ◽  
pp. 1655-1662 ◽  
Author(s):  
Gabriele Wagner ◽  
Christian Heiß ◽  
Uwe Verfiirth ◽  
Rudolf Herrmann
Keyword(s):  
Oxygen Atom ◽  
Theoretical Investigation ◽  
Positive Charge ◽  
Membered Ring ◽  
Titanium Chloride ◽  
Nmr Studies ◽  
Methylene Carbon ◽  
Camphor Derivatives ◽  
Exocyclic Methylene ◽  
Derivatives Of

Derivatives of 3-oxo-camphorsulfonimide (1) with two phenylethynyl groups in the endo positions at the carbons C-2 and C-3 were prepared, and their reactivity towards halogenes and titanium chloride was studied. In every case, the two ethynyl groups led to the annulation of a five-membered ring to the bicyclo[2 .2 .1] system in an orientation which depends on the bulkiness of the additional substituent in position 3. NMR studies show that cationic species like 6 and 8 are the first detectable intermediates. They not only contain the fused five-membered ring but also a bond between its exocyclic methylene carbon and an oxygen atom of the sulfonyl group, thus transferring the positive charge mainly to sulfur. Semiempirical calculations (PM3) suggest two intermediates in the formation of such cations.

scholarly journals Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies

CrystEngComm ◽  
2021 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Muneeba Arif ◽  
Hina Andleeb ◽  
Syed Wadood Ali Shah ◽  
Ifzan Arshad ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Theoretical Investigation ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lipoxygenase Inhibition ◽  
Derivatives Of

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus

2018 ◽  
pp. 19-32
Author(s):  
Lydia Rhyman ◽  
Mahir Tursun ◽  
Hassan H. Abdallah ◽  
Yee Siew Choong ◽  
Cemal Parlak ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Ebola Virus ◽  
Derivatives Of

scholarly journals Computational Study on Substituteds-Triazine Derivatives as Energetic Materials

2012 ◽  
Vol 9 (2) ◽  
pp. 583-592 ◽  
Author(s):  
Vikas D. Ghule ◽  
S. Radhakrishnan ◽  
Pandurang M. Jadhav ◽  
Surya P. Tewari
Keyword(s):  
Thermal Stability ◽  
Energetic Materials ◽  
Density Functional ◽  
Crystal Packing ◽  
Computational Study ◽  
Heats Of Formation ◽  
Dissociation Energies ◽  
The Density Functional Theory ◽  
Triazine Derivatives ◽  
Derivatives Of

s-Triazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores s-triazine derivatives in which different -NO2, -NH2and -N3substituted azoles are attached to the triazine ring via C-N linkage. The density functional theory is used to predict geometries, heats of formation and other energetic properties. Among the designed compounds, -N3derivatives show very high heats of formation. The densities for designed compounds were predicted by using the crystal packing calculations. Introduction of -NO2group improves density as compared to -NH2and -N3, their order of increasing density can be given as NO2>N3>NH2. Analysis of the bond dissociation energies for C-NO2, C-NH2and C-N3bonds indicates that substitutions of the -N3and -NH2group are favorable for enhancing the thermal stability ofs-triazine derivatives. The nitro and azido derivatives of triazine are found to be promising candidates for the synthetic studies.

Hydrogen-mediated affinity of ions found in compressed potassium amidoborane, K[NH2BH3]

CrystEngComm ◽  
2014 ◽  
Vol 16 (45) ◽  
pp. 10367-10370 ◽  
Author(s):  
Ewelina Magos-Palasyuk ◽  
Taras Palasyuk ◽  
Patryk Zaleski-Ejgierd ◽  
Karol Fijalkowski
Keyword(s):  
Hydrogen Storage ◽  
Theoretical Investigation ◽  
Ammonia Borane ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Bonding Properties ◽  
Derivatives Of

The paper reports on the experimental and theoretical investigation of bonding properties of potassium amidoborane, (K[NH2BH3]), which is one of the most promising compounds for hydrogen storage material among metallated derivatives of ammonia borane (NH3BH3).

Gold(III) dithiocarbamate derivatives of N-methylglycine: An experimental and theoretical investigation

Polyhedron ◽  
2005 ◽  
Vol 24 (4) ◽  
pp. 521-531 ◽  
Author(s):  
Luca Ronconi ◽  
Chiara Maccato ◽  
Davide Barreca ◽  
Roberta Saini ◽  
Mirella Zancato ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Derivatives Of ◽  
Dithiocarbamate Derivatives

scholarly journals PROPELLANS – PERSPECTIVE FRAME COMPOUNDS FOR THE CREATION OF HIGH-ENERGY SUBSTANCES

2021 ◽  
pp. 91-95
Author(s):  
А.А. Минакова ◽  
С.Г. Ильясов
Keyword(s):  
Theoretical Calculations ◽  
Research Work ◽  
High Energy ◽  
Biologically Active ◽  
Heats Of Formation ◽  
Nitro Derivatives ◽  
Successive Substitution ◽  
The Creation ◽  
Derivatives Of ◽  
Active Substances

Гетероциклические соединения вызывают большой интерес у исследователей как потенциальные соединения в создании биологически активный веществ или веществ с высокой энергией. 3,7,10-Триоксо-2,4,6,8,9,11-гексааза[3.3.3]пропеллан (ТНАР) состоит из трех конденсированных колец, соединенных одинарной связью C1-C5 является новым, малоизученным веществом, синтезированным во втором десятилетии XXI века. Теоретические расчеты энергий нитропроизводных пропелланов с пятью или шестью атомами азота показали перспективность использования в качестве высокоэнергетических веществ. Целью работы было проведение квантово-химических расчетов теплоты образования и сгорания, а также длины пропеллановой связи нитро- и ацетилпроизводных 3,7,10-триоксо-2,4,6,8,9,11-гексааза[3.3.3]пропеллана и его восстановленного аналога 2,4,6,8,9,11-гексааза[3.3.3]пропеллана (НАР) с различным количеством заместителей. В результате исследовательской работы была выявлена следующая закономерность: последовательное введение нитрогрупп в изучаемую структуру увеличивает теплоты образования получаемых производных, тогда как для ацетильных групп тенденция противоположная. Оказалось, что гексанитропроизводное ТНАР по термодинамической стабильности сравнимо с гексанитробензолом, а восстановленный пропеллан НАР с шестью нитрогруппами сравним с CL-20. Поведение длины пропеллановой связи C1-C5 при последовательном замещении соединения ТНАР нитро- и ацетильными группами. Накопление ацетильных групп вызывает монотонное укорочение этой связи, вплоть до обычной длины C(sp3)-C(sp3). В случае нитрогрупп тенденция более сложная: сначала укорочение, а затем значительное удлинение, до 1.67 Å для шести нитрогрупп в 3,7,10-триоксо-2,4,6,8,9,11-гексанитро-2,4,6,8,9,11-гексааза[3.3.3]пропеллане. Гексаазапропеллан (НАР), несмотря на нежесткую структуру, имеет 22 стабильных конформера, тогда как у ТНАР их 2, и более короткие связи, что вероятно в дальнейшем позволит синтезировать его гексанитро производное. Heterocyclic compounds are of great interest to researchers as potential compounds in the creation of biologically active substances or substances with high energy. 3,7,10-Trioxo-2,4,6,8,9,11-hexaaza[3.3.3]propellane (THAP) consists of three condensed rings connected by a single C1-C5 bond, is a new, poorly studied substance synthesized in the second decade of the 21st century. Theoretical calculations of the energies of nitro-derivatives of propellanes with five or six nitrogen atoms have shown that they are promising for use as high-energy substances. The aim of the work was to carry out quantum-chemical calculations of the heats of formation and combustion, as well as the length of the propellane bond of nitro- and acetyl derivatives of 3,7,10-trioxo-2,4,6,8,9,11-hexaaza[3.3.3]propellane, as well as its reduced analogue 2,4,6,8,9,11-hexaaza[3.3.3]propellane (HAP) with a different number of substitutes. As a result of the research work, the following regularity was revealed: the successive introduction of nitro groups into the structure under study increases the heats of formation of the resulting derivatives, while the trend is opposite for acetyl groups. It turned out that the hexanitro derivative of THAP is comparable in thermodynamic stability to hexanitrobenzene, and the reduced propellane (HAP) with six nitro groups is comparable to CL-20. Behavior of the C1-C5 propellane bond length upon successive substitution of THAP compound with nitro- and acetyl groups. The accumulation of acetyl groups causes a monotonic shortening of this bond, up to the usual length of C(sp3)-C(sp3). In the case of nitro groups, the trend is more complex: first, shortening and then significant lengthening, up to 1.67 Å for six nitro groups in 3,7,10-trioxo-2,4,6,8,9,11-hexanitro-2,4,6, 8,9,11-hexaaza[3.3.3]propellane. Hexaazapropellane (HAP), despite its non-rigid structure, has 22 stable conformers, whereas THAP has two, and shorter bonds, which is likely to make it possible to synthesize its hexanitro derivative in the future.

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