| 000 | 02270nam a22002897a 4500 | ||
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| 003 | ZW-GwMSU | ||
| 005 | 20250312070155.0 | ||
| 008 | 250312b |||||||| |||| 00| 0 eng d | ||
| 022 | _a09743626 | ||
| 040 |
_aMSU _bEnglish _cMSU _erda |
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| 050 | 0 | 0 | _aQD31 JOU |
| 100 | 1 |
_aMaity, Bholanath _eauthor |
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| 245 | 1 | 0 |
_aRole of ligands in controlling the regioselectivity in ruthenium-catalysed addition of carboxylic acids to terminal alkynes : _bA DFT study / _ccreated by Bholanath Maity, Totan Mondal, Kaustav Dey, Sankarsan Biswas and Debasis Koley |
| 264 | 1 |
_aBangalore : _bSpringer, _c2015. |
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| 336 |
_2rdacontent _atext _btxt |
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| 337 |
_2rdamedia _aunmediated _bn |
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| 338 |
_2rdacarrier _avolume _bnc |
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| 440 |
_aJournal of chemical sciences _vVolume 127, number 2, |
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| 520 | 3 | _aDensity functional studies are performed to understand the role of chelating bi-phosphine ligands [(Ph2P(CH2)mPPh2); m=1–4] in modulating the regio-selectivity of benzoic acid addition to 1-hexyne, in presence of ruthenium(II) catalyst [(Ph2P(CH2)mPPh2)Ru(methallyl)2]. The Markovnikov addition to1-hexyne isobserved when catalyst1a[(Ph2P(CH2)PPh2)Ru(methallyl)2] is employed, whereas a reverseregio-selectivityis witnessed in presence of1d[(Ph2P(CH2)4PPh2)Ru(methallyl)2]. Anti-Markovnikovaddition occurs via the neutral vinylidene intermediates (5a/d)formed after 1,2-hydrogen shift in hexyne coordinated ruthenium(II)complexes3a/d. The energy profile shows clear preference forMarkovnikov addition by 15.0 kcal/mol (�GSL)in case of catalyst system1a. In contrast, anti-Markovnikov pathway following neutral vinylidenes are mor efavourable by 9.1 kcal/mol (�GSL)for catalyst system1d. The Z-enol ester formation is more predominant in the anti-Markovnikov pathway since the activation barrier for this step requires less energy (5.9 kcal/mol,�GSL)than the one furnishing the E-product. The calculated results are in good agreement with the reported experimental findings. | |
| 650 |
_aEnol esters _vDFT _xRegio-selectivity |
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| 700 | 1 |
_aMondal, Totan _eco author |
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| 700 | 1 |
_aDey, Kaustav _eco author |
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| 700 | 1 |
_aBiswas, Sankarsan _eco author |
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| 700 | 1 |
_aKoley, Debasis _eco author |
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| 856 | _uhttps://doi.org/10.1007/s12039-015-0775-4 | ||
| 942 |
_2lcc _cJA |
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| 999 |
_c169258 _d169258 |
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