Cálculos teóricos da reação do cátion formila (CHO) com tolueno, cumeno e p-cresol mostraram que a transferência de próton é termodinamicamente preferida em relação a acilação. No caso do tolueneo, a acilação do anel aromático, para formação do complexo de Wheland, é 11,7 kcal mol mais alta em energia ( H) que a protonação, em nível de cálculo MP4(SDTQ)/ 6-31++G(d,p)//MP2(full)/6-31G(d,p). Esta...

A series of three donor molecules (DPP-B, DPP-N and DPP-P) based on diketopyrrolopyrrole (DPP) sharing the similar backbone D-π-A-π-D have been investigated. In these molecules, substituents such as pyrene, naphthalene benzene act electron donating end groups, DPP central core unit thiophene has used a bridge between acceptor fragments. Theoretical calculations carried out with help density fun...

The potential of various organic species to catalyze epoxidation of ethene by hydrogen peroxide is explored with B3LYP/6-31G* DFT calculations.

We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...

تابر مواقم لرتنك هلاقم نيا رد ينيعمان و يجراخ تاشاشتغا دوجو اب رايس ياه متسيس يرتماراپ ياه كيمونولوهريغ يكيتامنيس ديق هك يكيمانيد ١ ار شزغل مدع هدروآرب يمن تسا هتفرگ رارق يسررب دروم ،دننك . هدش زكرمتم يكيتامنيس لرتنك يحارط يور رب هك يلبق ياهراك فلاخرب ساسا رب رواتشگ مواقم رلرتنك كي ،دنا هب ،ميظنت لباق ناسون سناكرف اب اريم كيمانيد رگناسون هناگي شور كي تروص ٢ يبايدر هلأسم ود ره يارب ابر يزا...

ةصلاخلا : برتلا تارفيش تذوحتسا دقل و ً ارخؤ م ب سب نيثحا بلا نم ر يثكلا ما متها ى لع ب أ هابلا ا هئاد ـ د نع ر ـ ل ةضفخنملا مي قلا ) SNR .( اًءز ج ر ثعبملا ر بتعيو اً ماه شلا هذ ه ميمصت ن م في تار . م ظعم ضرتفتو لأا ،ةيئاوشع تار ثعبم لاجملا اذه يف ثاحب أ سرد نف ثحبلا اذ ه يف ا م أ مادختساب و برت تارفي ش ءاد ّ يفص تارثعبم ،ة و ب ةقلعتملا لماوعلا نم ديدعلا أ د اهئا ميمصت لثم ، أ لوط ريثأ تو ،ةيفصلا...

AIMS/INTRODUCTION Many patients with diabetes now use 5-, 6- or 8-mm needles for insulin injection. However, it is unclear whether needle length, particularly for shorter needles, affects the pharmacokinetic properties of insulin. MATERIALS AND METHODS This was a three-way, randomized, cross-over, single-center study involving 12 healthy Japanese adult males (age 27.4 ± 4.14 years; weight 64....

The vibrational frequencies of N-benzoyl glycine in the ground state have been calculated using density functional method (B3LYP) by using 6-311++G(d,p) basis set. Theoretical vibrational spectra have been interpreted by means of potential energy distribution (PEDs) using MOLVIB program. The equilibrium geometry and the thermodynamic functions of the title compound have been performed at HF/6-3...

The reactants, clusters, transition structures, and products for thevarious channels for the thermal decomposition of SiHkCl,, were optimized at the HF/6-31G(d) and MP2/6-31G(d,p) levels. The electron correlation contributions were calculated at the MP4/6-3 lG(d,p), MP4/6-31+G(Zdf,p), MP2/6-31 ++G(3df,3pd), and G-2 levels of theory. In the decomposition of SiH4, SiH2 + H2 is favored over SiH3 +...

some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...