computational study of chemical properties of xylometazoline and the connected form to fullerene (c60) as a medicine nano carrier

Authors
abstract

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study. for instance, density functional theory (dft) can be used to calculate an accurate electronic structure, homo and lumo energies, mulliken charge of atoms, energetic orbital levels, chemical hardness, chemical potential and electrophilicity of systems, and finally chemical, physical, biological, pharmacological and industrial of fullerene and fullerene derivatives. theoretical calculations such as nbo are very important to understand the pathways of electron transfer in assemblies. consequently, the obtained results showed that energy orbital levels decreased considerably by linking structure of xylometazoline hydrochlorideto structure of fullerene c60. in the study some other characteristics such as chemical potential, chemical hardness, electrophilicity in these structures; it was found that they changed considerably. these changes show dependency of the results, on the power of electron affinity of c60. in another part, the valence electrons populations for carbons, nitrogen, oxygen and hydrogen atoms in similar positionfor fxy and xy were compared.finally the data were compared and discussed.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

full text

Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

full text

Computational study of chemical properties of Captopril drug and the connected form to Fullerene (C60) as a medicine nano carrier

In this research at the first, captopril drug (CA) and its fullerene connected form (FCA) wereoptimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at theB3LYP/6-31G quantum chemistry level, in the gas phase and the liquid phase. These calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. Forinstance, Densi...

full text

computational study of chemical properties of captopril drug and the connected form to fullerene (c60) as a medicine nano carrier

in this research at the first, captopril drug (ca) and its fullerene connected form (fca) wereoptimized. natural bond orbital (nbo) calculations for these compounds were carried out at theb3lyp/6-31g quantum chemistry level, in the gas phase and the liquid phase. these calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. forinstance, densi...

full text

extraction and acetylation of purified trypsin from bovin pancreas and study of some its physico-chemical properties

آنزیم تریپسین در شرایط قلیایی ناپایدار می باشد .و فعالیت پروتئولیتیکی تریپسین منجربه خود هضمی آن در جایگاههای خاصی می گردد. بنابر این آنزیمی با ناپایداری بالا محسوب میگردد. در سالهای اخیر موفق شدند که با ایجاد تغیرات شیمیایی با اضافه کردن فلزات خاص ، کلسیم و یا عمل استیلاسیون منجر به افزایش پایداری آنزیم تریپسین گردند. مطالعات در حال حاضر نشان می دهد که تریپسین استیله شده فعالیت آنزیمی خود را ...

15 صفحه اول

wuthering heights and the concept of marality/a sociological study of the novel

to discuss my point, i have collected quite a number of articles, anthologies, and books about "wuthering heights" applying various ideas and theories to this fantastic story. hence, i have come to believe that gadamer and jauss are rightful when they claim that "the individaul human mind is the center and origin of all meaning," 3 that reading literature is a reader-oriented activity, that it ...

15 صفحه اول

My Resources

Save resource for easier access later


Journal title:
international journal of bio-inorganic hybrid nanomaterials

جلد ۳، شماره ۱، صفحات ۲۳-۲۷

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023