Tautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy
Year
: 2017
Abstract: Two stable cis-enol forms can be drawn for p-Cl-TFBA and TFBA,
the structure and their relative stabilities, calculated at B3LYP/6-311++G** level of theory, are
show in Fig.1. The relative stabilities for the cis-enol forms of TFBA is a little more than that in
p-Cl-TFBA. The theoretical and experimental parameters related to IHB strength for p-Cl-
TFBA and TFBA are listed in Table 1. According to this table the IHB strength of p-Cl-TFBA
is about the TFBA.
the structure and their relative stabilities, calculated at B3LYP/6-311++G** level of theory, are
show in Fig.1. The relative stabilities for the cis-enol forms of TFBA is a little more than that in
p-Cl-TFBA. The theoretical and experimental parameters related to IHB strength for p-Cl-
TFBA and TFBA are listed in Table 1. According to this table the IHB strength of p-Cl-TFBA
is about the TFBA.
Keyword(s): 1-(4-Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione,quantum calculations,Molecular spectroscopy
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Tautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy
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| contributor author | وحیدرضا داروگر | en |
| contributor author | محمد وکیلی | en |
| contributor author | راهله افضلی | en |
| contributor author | Vahidreza Darugar | fa |
| contributor author | Mohamad Vakili | fa |
| date accessioned | 2020-06-06T14:24:52Z | |
| date available | 2020-06-06T14:24:52Z | |
| date copyright | 2/20/2017 | |
| date issued | 2017 | |
| identifier uri | http://libsearch.um.ac.ir:80/fum/handle/fum/3395654?locale-attribute=en | |
| description abstract | Two stable cis-enol forms can be drawn for p-Cl-TFBA and TFBA, the structure and their relative stabilities, calculated at B3LYP/6-311++G** level of theory, are show in Fig.1. The relative stabilities for the cis-enol forms of TFBA is a little more than that in p-Cl-TFBA. The theoretical and experimental parameters related to IHB strength for p-Cl- TFBA and TFBA are listed in Table 1. According to this table the IHB strength of p-Cl-TFBA is about the TFBA. | en |
| language | English | |
| title | Tautomerization and intramolecular hydrogen bond strength of 1-(4- Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione by quantum calculations and experimental spectroscopy | en |
| type | Conference Paper | |
| contenttype | External Fulltext | |
| subject keywords | 1-(4-Chlorophenyl)-4 | en |
| subject keywords | 4 | en |
| subject keywords | 4-trifluorobutane-1 | en |
| subject keywords | 3-dione | en |
| subject keywords | quantum calculations | en |
| subject keywords | Molecular spectroscopy | en |
| identifier link | https://profdoc.um.ac.ir/paper-abstract-1061794.html | |
| conference title | نوزدهمین کنگره شیمی ایران | fa |
| conference location | شیراز | fa |
| identifier articleid | 1061794 |