نتایج جستجو برای: gaussian hf hyper chem
تعداد نتایج: 145747 فیلتر نتایج به سال:
دمای بحرانی، دمایی است که در بالای آن دما هر چه فشار وارد بر یک گاز را افزایش دهیم تبدیل به مایع نمی شود. در این پروژه از سیستم استنتاج فازی- عصبی تطبیقی (anfis) برای پیشگویی دمای بحرانی 165 ترکیب آلی استفاده شد. ابتدا ساختار ترکیبات در نرم افزار hyper chem رسم و با روش نیمه تجربی am1 بهینه شدند، سپس با استفاده از نرم افزار dragon، 1497 توصیف کننده محاسبه شد. از روش مرحله ای به عنوان روش انتخاب...
The title complex, [Hf(C29H41N2)Cl3], was synthesized from HfCl4 and HC[C(Me)N( (i) Pr2C6H3)]2Li(Et2O) in toluene. The structure is isotypic with those of Ti(IV) and Zr(IV) complexes reported previously [Nikiforov et al. (2007 ▶). Dalton Trans. pp. 4149-4159; Kakaliou et al. (1999 ▶). Inorg. Chem. 38, 5964-5977]. There is a crystallographic mirror plane containing the Hf atom, one chloride liga...
Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...
Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...
از جمله نرم افزارها یی که در این تحقیق از آن ها استفاده شده است، گوسینgauss view , chem office 98 می باشد. توسط این نرم افزارها، طراحی چند ماشین مولکولی انجام شد و مقادیر انرژی تشکیل ،hf ونیز میزان اختلاف انرژی بین ایزومرها ، e? ، محاسبه گردید. همچنین ساختارهای بهینه ی هر یک به تصویر کشیده شد. در هر دسته از ماشین ها، هترو اتم های مختلف جایگزین شدند تا پایدار ترین وضعیت، برای ماشین و در مسیر بهب...
To many, high-frequency (HF) radio communications is obsolete in this age of longdistance satellite communications and undersea optical fiber. Yet despite this, the HF band is used by defense agencies for backup communications and spectrum surveillance, and is monitored by spectrum management organizations to enforce licensing. Such activity usually requires systems capable of locating distant ...
compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...
Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...
using the gaussian 2003 software and mp2/ 6–311 ++ g** method for he: he, ne:ne andmp2/6-31g method for ar: ar, kr: kr and hf/sto-3g method for xe: xe, the optimizedinteraction energies between two like atoms of rare gases (he, ne, ar, kr and xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the lennard – jo...
Let $G$ be a molecular graph with vertex set $V(G)$, $d_G(u, v)$ the topological distance between vertices $u$ and $v$ in $G$. The Hosoya polynomial $H(G, x)$ of $G$ is a polynomial $sumlimits_{{u, v}subseteq V(G)}x^{d_G(u, v)}$ in variable $x$. In this paper, we obtain an explicit analytical expression for the expected value of the Hosoya polynomial of a random benzenoid chain with $n$ hexagon...
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید