Matches in SemOpenAlex for { <https://semopenalex.org/work/W3121511906> ?p ?o ?g. }
- W3121511906 endingPage "576" @default.
- W3121511906 startingPage "569" @default.
- W3121511906 abstract "Abstract The quantum mechanically calculable Q descriptor is shown to be a potent quantifier of chemical reactivity in complex molecules – it shows a strong correlation to experimentally derived field effects in non‐aromatic substrates and Hammett σ m and σ p parameters. Models for predicting substituent effects from Q are presented and applied, including on the elusive pentazolyl substituent. The presented approach enables fast computational estimation of substituent effects, and, in extension, medium‐throughput screening of molecules and compound design. An experimental dataset is suggested as a candidate benchmark for aiding the general development and comparison of electronic structure analyses. It is here used to evaluate the experimental quantum chemistry (EQC) framework for chemical bonding analysis in larger molecules." @default.
- W3121511906 created "2021-02-01" @default.
- W3121511906 creator A5005500938 @default.
- W3121511906 creator A5017198132 @default.
- W3121511906 creator A5064406360 @default.
- W3121511906 creator A5073162901 @default.
- W3121511906 creator A5077304000 @default.
- W3121511906 date "2021-02-22" @default.
- W3121511906 modified "2023-10-07" @default.
- W3121511906 title "Experimental Quantum Chemistry: A Hammett‐inspired Fingerprinting of Substituent Effects" @default.
- W3121511906 cites W122267283 @default.
- W3121511906 cites W1965444881 @default.
- W3121511906 cites W1970005395 @default.
- W3121511906 cites W1970900112 @default.
- W3121511906 cites W1971591290 @default.
- W3121511906 cites W1974573029 @default.
- W3121511906 cites W1976034077 @default.
- W3121511906 cites W1977792702 @default.
- W3121511906 cites W1978990534 @default.
- W3121511906 cites W1981890812 @default.
- W3121511906 cites W1985273146 @default.
- W3121511906 cites W1986174516 @default.
- W3121511906 cites W1990707682 @default.
- W3121511906 cites W1991679231 @default.
- W3121511906 cites W1993077801 @default.
- W3121511906 cites W1994787858 @default.
- W3121511906 cites W2008048621 @default.
- W3121511906 cites W2008211245 @default.
- W3121511906 cites W2015271090 @default.
- W3121511906 cites W2022618280 @default.
- W3121511906 cites W2025417017 @default.
- W3121511906 cites W2025886545 @default.
- W3121511906 cites W2027814028 @default.
- W3121511906 cites W2028261837 @default.
- W3121511906 cites W2028496578 @default.
- W3121511906 cites W2031615889 @default.
- W3121511906 cites W2038964668 @default.
- W3121511906 cites W2039902078 @default.
- W3121511906 cites W2041673245 @default.
- W3121511906 cites W2043932978 @default.
- W3121511906 cites W2049533364 @default.
- W3121511906 cites W2057240944 @default.
- W3121511906 cites W2057409457 @default.
- W3121511906 cites W2058080684 @default.
- W3121511906 cites W2067728289 @default.
- W3121511906 cites W2068489332 @default.
- W3121511906 cites W2068875787 @default.
- W3121511906 cites W2069804597 @default.
- W3121511906 cites W2073622329 @default.
- W3121511906 cites W2076646674 @default.
- W3121511906 cites W2079496999 @default.
- W3121511906 cites W2081063771 @default.
- W3121511906 cites W2082593769 @default.
- W3121511906 cites W2093843998 @default.
- W3121511906 cites W2100901038 @default.
- W3121511906 cites W2101438639 @default.
- W3121511906 cites W2106824077 @default.
- W3121511906 cites W2116494521 @default.
- W3121511906 cites W2118805690 @default.
- W3121511906 cites W2138973870 @default.
- W3121511906 cites W2142067003 @default.
- W3121511906 cites W2148409192 @default.
- W3121511906 cites W2149280882 @default.
- W3121511906 cites W2150099651 @default.
- W3121511906 cites W2150697053 @default.
- W3121511906 cites W2154803602 @default.
- W3121511906 cites W2160562679 @default.
- W3121511906 cites W2160790360 @default.
- W3121511906 cites W2165049467 @default.
- W3121511906 cites W2191421714 @default.
- W3121511906 cites W2318115843 @default.
- W3121511906 cites W2323465085 @default.
- W3121511906 cites W2324777999 @default.
- W3121511906 cites W2333603622 @default.
- W3121511906 cites W2334017357 @default.
- W3121511906 cites W2464223536 @default.
- W3121511906 cites W2465196018 @default.
- W3121511906 cites W2560266622 @default.
- W3121511906 cites W2582556134 @default.
- W3121511906 cites W2590738323 @default.
- W3121511906 cites W2621298322 @default.
- W3121511906 cites W2767566827 @default.
- W3121511906 cites W2769491388 @default.
- W3121511906 cites W2790929085 @default.
- W3121511906 cites W2795978639 @default.
- W3121511906 cites W2796029457 @default.
- W3121511906 cites W2889486113 @default.
- W3121511906 cites W2902751403 @default.
- W3121511906 cites W2910617610 @default.
- W3121511906 cites W2946239307 @default.
- W3121511906 cites W2947395553 @default.
- W3121511906 cites W2952736849 @default.
- W3121511906 cites W2952995153 @default.
- W3121511906 cites W2955813649 @default.
- W3121511906 cites W3014655192 @default.
- W3121511906 cites W4236837639 @default.
- W3121511906 cites W4255389013 @default.
- W3121511906 cites W575043056 @default.