Contains associated data, media files and figures from quantum chemistry computational studies on selected molecules and named reactions.
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61 to 70 of 575 Results
TS13.46
May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Unknown - 12.9 KB - MD5: 1881b8604704a62f7b8e5126b79a2866
TS13_CPs.txt
May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 7.3 KB - MD5: ff3a9ba6cbfdca09c203cb0ce96a61c7
TS13.gif
TS13.gif
May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
GIF Image - 299.8 KB - MD5: d18ff31fe6335ac5aa0f50c537e338f9
IRC at DFT B3LYP 6-311++G(d,p) level of theory. See Article for cycloadduct product-like structure.
TS13_NBO.txt
May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 1.7 MB - MD5: 500219fef3a589d1fc6af83f14899b7e
TS14a.39
May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Unknown - 594.4 KB - MD5: 26da2d6b1e466a5da4479394e8a4f4fc
TS14a.46
May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Unknown - 8.1 KB - MD5: 25c7f668258747431af2cc94d5599965
TS14a_CPs.txt
May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 7.6 KB - MD5: e160730757189fb219368091916c6b6a
DFT_TMS_PCM.txt
May 9, 2019 - Synthesis of Anthracyclines
Plain Text - 989.8 KB - MD5: 64e46deb5020de2a61a582e99896e495
DFT B3LYP 6-31G(d,p) Danishefsky's diene geometry. PCM single-point energy data.
DFT_TS_PCM.txt
May 9, 2019 - Synthesis of Anthracyclines
Plain Text - 3.9 MB - MD5: 6a2b86bfe94f1e2caa31fc544abab66b
DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point NBO energy data.
NAPHTH_DFT_PCM.txt
May 9, 2019 - Synthesis of Anthracyclines
Plain Text - 901.3 KB - MD5: c85c51aaecb3ce1717c098c986d24866
DFT B3LYP 6-31G(d,p) naphthazarin geometry. PCM single-point energy data. CV2 point group symmetry.
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