Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid
نویسنده:
, , , , ,سال
: 2013
چکیده: A computational study on the new generation of the ionic liquids based on the amino acids has been performed using the quantum chemistry concepts such as natural bond orbital and atom in molecule analysis. Especially, obtained results on the [dMA][Gly] show that the best configuration for these pair is the S1 situation from the energy point of view. AIM analysis by using the electron density and laplacian parameters confirmed the better hydrogen bonding at the S1 region according to the NBO results.
کلیدواژه(گان): Amino Acid,Ionic Liquids,DFT,Interaction Energy
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Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid
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| contributor author | محمد ایزدیار | en |
| contributor author | بدرالسادات سید حسینی | en |
| contributor author | محمدرضا حسین دخت | en |
| contributor author | Mohammad Izadyar | fa |
| contributor author | badralsadat seyedhosseini | fa |
| contributor author | Mohammad Reza Housaindokht | fa |
| date accessioned | 2020-06-06T14:11:31Z | |
| date available | 2020-06-06T14:11:31Z | |
| date copyright | 10/29/2013 | |
| date issued | 2013 | |
| identifier uri | http://libsearch.um.ac.ir:80/fum/handle/fum/3386269 | |
| description abstract | A computational study on the new generation of the ionic liquids based on the amino acids has been performed using the quantum chemistry concepts such as natural bond orbital and atom in molecule analysis. Especially, obtained results on the [dMA][Gly] show that the best configuration for these pair is the S1 situation from the energy point of view. AIM analysis by using the electron density and laplacian parameters confirmed the better hydrogen bonding at the S1 region according to the NBO results. | en |
| language | English | |
| title | Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid | en |
| type | Conference Paper | |
| contenttype | External Fulltext | |
| subject keywords | Amino Acid | en |
| subject keywords | Ionic Liquids | en |
| subject keywords | DFT | en |
| subject keywords | Interaction Energy | en |
| identifier link | https://profdoc.um.ac.ir/paper-abstract-1037020.html | |
| conference title | The 16th Iranian physical Chemistry Coference | en |
| conference location | Mazandaran | fa |
| identifier articleid | 1037020 |