The energetics of halogenated ethylenes (ethynes) and 1,3-butadienes (butadiynes)
Summary: The energetics of ethylenes and 1,3-butadienes may be interrelated by the reaction: RHC=CH2 + H2C=CHR' → RHC=CH−CH=CHR' + H2. Shown earlier to be nearly enthalpically thermoneutral for a variety of hydrocarbon cases, we are now interested in the related energetics of halogenated a...
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| Matična publikacija: |
Croatica chemica acta 82 (2009), 1 ; str. 165-172 |
| Glavni autor: | Deakyne, Carol A. (-) |
| Ostali autori: | Warfel, Lawrence H. (-), Thomas, Haunani M., Nauduri, Dhananjaya, Ajibowo, Toyosi Esther A., Carbonaro, Nicole J., Simpson, Alec G., Liebman, Joel F. |
| Vrsta građe: | Članak |
| Jezik: | eng |
| Predmet: | |
| Online pristup: |
Croatica Chemica Acta |
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| 003 | HR-ZaNSK | ||
| 005 | 20210308155917.0 | ||
| 007 | ta | ||
| 008 | 100413s2009 ci ||| ||eng | ||
| 035 | |9 (HR-ZaNSK)735685 | ||
| 035 | |a (HR-ZaNSK)000733067 | ||
| 040 | |a HR-ZaNSK |b hrv |c HR-ZaNSK |e ppiak | ||
| 041 | 0 | |a eng |b hrv | |
| 042 | |a croatica | ||
| 080 | |a 54 |2 MRF 1998. | ||
| 100 | 1 | |a Deakyne, Carol A. | |
| 245 | 1 | 4 | |a The energetics of halogenated ethylenes (ethynes) and 1,3-butadienes (butadiynes) : |b a computational and conceptual study of substituent effects and "dimerization" / |c Carol A. Deakyne, Lawrence H. Warfel, Haunani M. Thomas, Dhananjaya Nauduri, Toyosi Esther A. Ajibowo, Nicole J. Carbonaro, Alec G. Simpson and Joel F. Liebman. |
| 300 | |b Ilustr. | ||
| 504 | |a Bibliografija: 35 jed. | ||
| 504 | |a Sažetak | ||
| 520 | 8 | |a Summary: The energetics of ethylenes and 1,3-butadienes may be interrelated by the reaction: RHC=CH2 + H2C=CHR' → RHC=CH−CH=CHR' + H2. Shown earlier to be nearly enthalpically thermoneutral for a variety of hydrocarbon cases, we are now interested in the related energetics of halogenated alkenes and alkynes. Using quantum chemical calculations, we have studied this as recast as the isodesmic reactions: 2(H2C=CHX) + H2C=CH−CH=CH2 → p,q-di-X-1,3-butadiene + 2H2C=CH2 2(HC≡CX) + HC≡C−C≡CH → di-X-butadiyne + 2HC≡CH. Here p,q- = 1,3-; 1,4- and 2,3- with X = F, Cl, Br, and I.The halogen and location-dependent deviations from near enthalpic thermoneutrality are discussed | |
| 653 | 0 | |a Halogenirani spojevi |a Etilen |a Butadien |a Dimeri |a Kvantno-kemijski računi |a Supstitucija |a Entalpija | |
| 700 | 1 | |a Warfel, Lawrence H. | |
| 700 | 1 | |a Thomas, Haunani M. | |
| 700 | 1 | |a Nauduri, Dhananjaya | |
| 700 | 1 | |a Ajibowo, Toyosi Esther A. | |
| 700 | 1 | |a Carbonaro, Nicole J. | |
| 700 | 1 | |a Simpson, Alec G. | |
| 700 | 1 | |a Liebman, Joel F. | |
| 773 | 0 | |t Croatica chemica acta |x 0011-1643 |g 82 (2009), 1 ; str. 165-172 |w nsk.(HR-ZaNSK)000001621 | |
| 981 | |b B01/09 |p CRO | ||
| 998 | |a rado100413 |c vol2o130424 |a mild1804 | ||
| 856 | 4 | 2 | |u http://hrcak.srce.hr/cca |y Croatica Chemica Acta |