Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study

Authors

Abstract:

In this article, theoretical studies on the selective complexation of the halide ions (F¯, Cl¯ and Br¯) and ion pairs (Na+F¯, Na+Cl¯ and Na+Br¯) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed in the gas phase. In order to calculate the dispersion interaction energies of the CP and ions, DFT-D3 calculations at the M05-2X-D3/6-31G(d) level was employed. Based on the results, F¯ and Na+F‌¯ make the most stable complex with the CP. The dispersion interactions between the ions and the CP are small while the electrostatic interactions are the driving force of the complex formation. Finally, natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses indicate that F¯ makes the most stable complex with CP due to more charge transfer and stronger bond formation in comparison to other ions.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

selective binding of cyclic nanopeptide with halides and ion pairs; a dft-d3 study

in this article, theoretical studies on the selective complexation of the halide ions (f¯, cl¯ and br¯) and ion pairs (na+f¯, na+cl¯ and na+br¯) with the cyclic nano-hexapeptide (cp) composed of l-proline have been performed in the gas phase. in order to calculate the dispersion interaction energies of the cp and ions, dft-d3 calculations at the m05-2x-d3/6-31g(d) level was employed. based on t...

full text

‏‎a comparative study of language learning strategies employmed by bilinguals and monolinguals with reference to attitudes and motivation‎‏

هدف از این تحقیق بررسی برخی عوامل ادراکی واحساسی یعنی استفاده از شیوه های یادگیری زبان ، انگیزه ها ونگرش نسبت به زبان انگلیسی در رابطه با زمینه زبانی زبان آموزان می باشد. هدف بررسی این نکته بود که آیا اختلافی چشمگیر میان زبان آموزان دو زبانه و تک زبانه در میزان استفاده از شیوه های یادگیری زبان ، انگیزه ها نگرش و سطح مهارت زبانی وجود دارد. همچنین سعی شد تا بهترین و موثرترین عوامل پیش بینی کننده ...

15 صفحه اول

Selective detection of cyanogen halides by BN nanocluster: a DFT study

The electronic sensitivity and adsorption behavior toward cyanogen halides (X-CN; X = F, Cl, and Br) of a B12N12 nanocluster were investigated by means of density functional theory calculations. The X-head of these molecules was predicted to interact weakly with the BN cluster because of the positive σ-hole on the electronic potential surface of halogens. The X-CN molecules interact somewhat st...

full text

assessment of deep word knowledge in elementary and advanced iranian efl learners: a comparison of selective and productive wat tasks

testing plays a vital role in any language teaching program. it allows teachers and stakeholders, including program administrators, parents, admissions officers and prospective employers to be assured that the learners are progressing according to an accepted standard (douglas, 2010). the problems currently facing language testers have both practical and theoretical implications but the first i...

a comparison of teachers and supervisors, with respect to teacher efficacy and reflection

supervisors play an undeniable role in training teachers, before starting their professional experience by preparing them, at the initial years of their teaching by checking their work within the proper framework, and later on during their teaching by assessing their progress. but surprisingly, exploring their attributes, professional demands, and qualifications has remained a neglected theme i...

15 صفحه اول

study of dna interaction with ethylenediaminetetraacetic acid and sesamol food additives

برهمکنش dnaتیموس گاوی طبیعی (ct-dna) با اتیلن دی آمین تترااستات (edta)در بافرtris-hcl با 8/7 ph ( دراین ph،edta به نمک دی سدیم تبدیل می شود) وسسامول در بافر tris-hcl با4/7 ph مورد بررسی قرار گرفته است. edta و سسامول استفاده فراوانی در تکنولوژی غذایی و صنعت شیمیایی دارند. مدل اتصال dna مربوط بهedta بوسیله اسپکتروفتومتری جذب، دورنگ نمایی حلقوی(cd)، ویسکومتری وژل الکتروفورز بررسی شده است. طیفuv ...

15 صفحه اول

My Resources

Save resource for easier access later

Save to my library Already added to my library

{@ msg_add @}


Journal title

volume 5  issue 3

pages  425- 437

publication date 2017-09-01

By following a journal you will be notified via email when a new issue of this journal is published.

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023