Simulation of Thermophysical Properties of Phenylpropanolamine Drug in Water by Ab Initio and DFT Methods
In this study, the p K a value of the phenylpropanolamine, dissolved in water, was theoretically calculated at T = 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15 K using ab initio and DFT methods with B3LYP/6-31+G( d ) level of theory basis set. Tomasi’s method was used to study on the hydrogen...
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| Veröffentlicht in: | Russian Journal of Physical Chemistry A 2020-06, Vol.94 (6), p.1173-1179 |
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| container_title | Russian Journal of Physical Chemistry A |
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| creator | Fardad Koohyar Kiani, Farhoush Van Tuan, Vu Zabihi, Fatemeh |
| description | In this study, the p
K
a
value of the phenylpropanolamine, dissolved in water, was theoretically calculated at
T
= 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15 K using ab initio and DFT methods with B3LYP/6-31+G(
d
) level of theory basis set. Tomasi’s method was used to study on the hydrogen bonds (IHB,s) between various species of phenylpropanolamine and water molecule. Some structural properties such as total atomic charge, au, the bond lengths between the indicated atoms,
d
, the angles between the indicated atoms,
A
, and the dihedral angle between the indicated atoms,
D
, were calculated for phenylpropanolamine in water at constant temperature. In addition, the changes in entropy (Δ
S
) and enthalpy (Δ
H
) were obtained for deprotonation process of phenylpropanolamine in water. In this research work, we showed that there is a good agreement between the experimentally determined and theoretically calculated p
K
a
of the phenylpropanolamine, in water, at
T
= 298.15 K. |
| doi_str_mv | 10.1134/S003602442006014X |
| format | Article |
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K
a
value of the phenylpropanolamine, dissolved in water, was theoretically calculated at
T
= 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15 K using ab initio and DFT methods with B3LYP/6-31+G(
d
) level of theory basis set. Tomasi’s method was used to study on the hydrogen bonds (IHB,s) between various species of phenylpropanolamine and water molecule. Some structural properties such as total atomic charge, au, the bond lengths between the indicated atoms,
d
, the angles between the indicated atoms,
A
, and the dihedral angle between the indicated atoms,
D
, were calculated for phenylpropanolamine in water at constant temperature. In addition, the changes in entropy (Δ
S
) and enthalpy (Δ
H
) were obtained for deprotonation process of phenylpropanolamine in water. In this research work, we showed that there is a good agreement between the experimentally determined and theoretically calculated p
K
a
of the phenylpropanolamine, in water, at
T
= 298.15 K.</description><identifier>ISSN: 0036-0244</identifier><identifier>EISSN: 1531-863X</identifier><identifier>DOI: 10.1134/S003602442006014X</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Dihedral angle ; Enthalpy ; Hydrogen bonds ; Mathematical analysis ; Physical Chemistry ; Structure of Matter and Quantum Chemistry ; Thermophysical models ; Thermophysical properties ; Water chemistry</subject><ispartof>Russian Journal of Physical Chemistry A, 2020-06, Vol.94 (6), p.1173-1179</ispartof><rights>Pleiades Publishing, Ltd. 2020</rights><rights>Pleiades Publishing, Ltd. 2020.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c311t-aa28cef91d660d8ba78b6db0f9851dd06f66c8bbaa37cb23c09df1b98adb42db3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S003602442006014X$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S003602442006014X$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51298</link.rule.ids></links><search><creatorcontrib>Fardad Koohyar</creatorcontrib><creatorcontrib>Kiani, Farhoush</creatorcontrib><creatorcontrib>Van Tuan, Vu</creatorcontrib><creatorcontrib>Zabihi, Fatemeh</creatorcontrib><title>Simulation of Thermophysical Properties of Phenylpropanolamine Drug in Water by Ab Initio and DFT Methods</title><title>Russian Journal of Physical Chemistry A</title><addtitle>Russ. J. Phys. Chem</addtitle><description>In this study, the p
K
a
value of the phenylpropanolamine, dissolved in water, was theoretically calculated at
T
= 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15 K using ab initio and DFT methods with B3LYP/6-31+G(
d
) level of theory basis set. Tomasi’s method was used to study on the hydrogen bonds (IHB,s) between various species of phenylpropanolamine and water molecule. Some structural properties such as total atomic charge, au, the bond lengths between the indicated atoms,
d
, the angles between the indicated atoms,
A
, and the dihedral angle between the indicated atoms,
D
, were calculated for phenylpropanolamine in water at constant temperature. In addition, the changes in entropy (Δ
S
) and enthalpy (Δ
H
) were obtained for deprotonation process of phenylpropanolamine in water. In this research work, we showed that there is a good agreement between the experimentally determined and theoretically calculated p
K
a
of the phenylpropanolamine, in water, at
T
= 298.15 K.</description><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Dihedral angle</subject><subject>Enthalpy</subject><subject>Hydrogen bonds</subject><subject>Mathematical analysis</subject><subject>Physical Chemistry</subject><subject>Structure of Matter and Quantum Chemistry</subject><subject>Thermophysical models</subject><subject>Thermophysical properties</subject><subject>Water chemistry</subject><issn>0036-0244</issn><issn>1531-863X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp1kFFLwzAUhYMoOKc_wLeAz9WbNsvSx7E5HUwcbOLeStKka0abzKR96L-3ZYIP4tOFe75z7uUgdE_gkZCEPm0BEgYxpTEAA0L3F2hEJgmJOEv2l2g0yNGgX6ObEI4AlFJCR8hsTd1WojHOYlfgXal97U5lF0wuKrzx7qR9Y3QYxE2pbVed-p2wrhK1sRovfHvAxuJP0WiPZYdnEq-s6fOwsAovljv8ppvSqXCLrgpRBX33M8foY_m8m79G6_eX1Xy2jvKEkCYSIua5LlKiGAPFpZhyyZSEIuUTohSwgrGcSylEMs1lnOSQqoLIlAslaaxkMkYP59z-0a9WhyY7utbb_mQWU-CcTabAeoqcqdy7ELwuspM3tfBdRiAbGs3-NNp74rMn9Kw9aP-b_L_pGw5geYs</recordid><startdate>20200601</startdate><enddate>20200601</enddate><creator>Fardad Koohyar</creator><creator>Kiani, Farhoush</creator><creator>Van Tuan, Vu</creator><creator>Zabihi, Fatemeh</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20200601</creationdate><title>Simulation of Thermophysical Properties of Phenylpropanolamine Drug in Water by Ab Initio and DFT Methods</title><author>Fardad Koohyar ; Kiani, Farhoush ; Van Tuan, Vu ; Zabihi, Fatemeh</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c311t-aa28cef91d660d8ba78b6db0f9851dd06f66c8bbaa37cb23c09df1b98adb42db3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Dihedral angle</topic><topic>Enthalpy</topic><topic>Hydrogen bonds</topic><topic>Mathematical analysis</topic><topic>Physical Chemistry</topic><topic>Structure of Matter and Quantum Chemistry</topic><topic>Thermophysical models</topic><topic>Thermophysical properties</topic><topic>Water chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Fardad Koohyar</creatorcontrib><creatorcontrib>Kiani, Farhoush</creatorcontrib><creatorcontrib>Van Tuan, Vu</creatorcontrib><creatorcontrib>Zabihi, Fatemeh</creatorcontrib><collection>CrossRef</collection><jtitle>Russian Journal of Physical Chemistry A</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Fardad Koohyar</au><au>Kiani, Farhoush</au><au>Van Tuan, Vu</au><au>Zabihi, Fatemeh</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Simulation of Thermophysical Properties of Phenylpropanolamine Drug in Water by Ab Initio and DFT Methods</atitle><jtitle>Russian Journal of Physical Chemistry A</jtitle><stitle>Russ. J. Phys. Chem</stitle><date>2020-06-01</date><risdate>2020</risdate><volume>94</volume><issue>6</issue><spage>1173</spage><epage>1179</epage><pages>1173-1179</pages><issn>0036-0244</issn><eissn>1531-863X</eissn><abstract>In this study, the p
K
a
value of the phenylpropanolamine, dissolved in water, was theoretically calculated at
T
= 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15 K using ab initio and DFT methods with B3LYP/6-31+G(
d
) level of theory basis set. Tomasi’s method was used to study on the hydrogen bonds (IHB,s) between various species of phenylpropanolamine and water molecule. Some structural properties such as total atomic charge, au, the bond lengths between the indicated atoms,
d
, the angles between the indicated atoms,
A
, and the dihedral angle between the indicated atoms,
D
, were calculated for phenylpropanolamine in water at constant temperature. In addition, the changes in entropy (Δ
S
) and enthalpy (Δ
H
) were obtained for deprotonation process of phenylpropanolamine in water. In this research work, we showed that there is a good agreement between the experimentally determined and theoretically calculated p
K
a
of the phenylpropanolamine, in water, at
T
= 298.15 K.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S003602442006014X</doi><tpages>7</tpages><oa>free_for_read</oa></addata></record> |
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| language | eng |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Chemical bonds Chemistry Chemistry and Materials Science Dihedral angle Enthalpy Hydrogen bonds Mathematical analysis Physical Chemistry Structure of Matter and Quantum Chemistry Thermophysical models Thermophysical properties Water chemistry |
| title | Simulation of Thermophysical Properties of Phenylpropanolamine Drug in Water by Ab Initio and DFT Methods |
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