✦ LIBER ✦

Ab initio calculations of the relative energies of 1,2-, 1,3-, and 1,4-dehydrocubane: prediction of dominant through-bond interaction in 1,4-dehydrocubane

✍ Scribed by Hrovat, David A.; Borden, Weston Thatcher

Book ID: 126033210
Publisher: American Chemical Society
Year: 1990
Tongue: English
Weight: 975 KB
Volume: 112
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja00158a062

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio calculations of the relative e

Ab initio calculations of the relative energies of triplet 2,4-dimethylenecyclobutane-1,3-diyl and singlet 2,4-dimethylenebicyclo[1.1.0]butane

✍ Feller, David; Davidson, Ernest R.; Borden, Weston Thatcher 📂 Article 📅 1982 🏛 American Chemical Society 🌐 English ⚖ 354 KB

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations of 3,4-dihydro-1,2-dioxin, 3,6-dihydro-1,2-dioxin, 4H-1,3-dioxin (1,3-diox-4-ene), and 2,3-dihydro-1,4-dioxin (1,4-dioxene)

✍ Freeman, Fillmore; Lee, Choonsun; Hehre, Warren J.; Po, Henry N. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 277 KB 👁 1 views

Ab initio molecular orbital study of ene

Ab initio molecular orbital study of energies and conformers of 3,4-dihydro-1,2-dithiin, 3,6-dihydro-1,2-dithiin, 4H-1,3-dithiin, and 2,3-dihydro-1,4-dithiin

✍ Freeman, Fillmore; Lee, Choonsun; Po, Henry N.; Hehre, Warren J. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 228 KB 👁 2 views

Optimized geometries and energies for 3,4-dihydro-1,2-dithiin Ž . Ž . Ž . Ž . 1 , 3,6-dihydro-1,2-dithiin 2 , 4H-1,3-dithiin 3 , and 2,3-dihydro-1,4-dithiin 4 were calculated using ab initio 6-31G U and MP2r6-31G U rr6-31G U methods. At the MP2r6-31G U rr6-31G U level, the half-chair conformer of 4

Ab Initio Calculations of the Binding En

Ab Initio Calculations of the Binding Energies of Small (H2O)n Clusters (n = 1…4)

✍ Wim Klopper; Martin Schütz 📂 Article 📅 1995 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 470 KB

Conformational Analysis of 1,2:3,4-Diepo

Conformational Analysis of 1,2:3,4-Diepoxides: Ab Initio and semiempirical molecular-orbital calculations

✍ Martin Nikles; Daniel Bur; Urs Séquin; Hanspeter Huber 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 German ⚖ 402 KB 👁 1 views

From the Ph. D. thesis of M . N . [l]. We call diepoxides 'open-chain' diepoxides, if they are not part of a larger ring system.

Ab initio calculations including electro

Ab initio calculations including electron correlation for the minimum energy path of the (1A1) CH2+(1Σ)H2→ (1A1) CH4 insertion reaction

✍ Danuta Jeziorek; Bronisław Żurawski 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 542 KB

## Abstract __Ab initio__ calculations on the SCF level and with the inclusion of valence shell electron correlation in the IEPA–PNO (independent electron pair approximation with pair natural orbitals), the PNO–CI (pair‐natural‐orbital configuration interaction) and the CEPA–PNO (coupled electron p