User Martin - マーチン - Chemistry Stack Exchange

26

votes

3

answers

55k

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Rationalising the order of reactivity of carbonyl compounds towards nucleophiles

Aug 18 '14 at 11:08 Community♦ 1

21

votes

3

answers

37k

views

What is the origin of the differences between the MO schemes of O₂ and N₂?

orbitals molecular-orbital-theory hybridization

Feb 6 '19 at 15:53 user74308 1

21

votes

1

answer

31k

views

What's the difference between PBE and B3LYP methods?

computational-chemistry theoretical-chemistry quantum-chemistry density-functional-theory

Sep 26 '14 at 19:24 Philipp 16.5k

34

votes

2

answers

27k

views

What exactly is hydrogen bonding (and does it really need fluorine, oxygen, or nitrogen)?

physical-chemistry hydrogen-bond

Mar 28 '17 at 13:59 Mithoron 4,160

25

votes

2

answers

25k

views

Carbocation stability order

organic-chemistry stability carbocation

Sep 22 at 13:40 harshul 1

6

votes

1

answer

17k

views

What are the magnetic quantum numbers for the three real p orbitals?

physical-chemistry orbitals

Jul 18 '19 at 7:18 Nabarun Chattaraj 1

50

votes

2

answers

15k

views

Regioselectivity of acid-catalyzed ring-opening of epoxides

organic-chemistry reaction-mechanism erratum regioselectivity

Sep 2 '18 at 0:40 A.K. 11.5k

21

votes

2

answers

14k

views

Derivation of the Heisenberg uncertainty principle

physical-chemistry quantum-chemistry

Feb 6 '18 at 19:39 Tyberius 10.1k

17

votes

1

answer

13k

views

How can I draw metallocenes in ChemDraw?

software

Dec 26 '16 at 17:51 orthocresol♦ 56.9k

36

votes

5

answers

11k

views

Generating neat orbitals/surfaces from molden/wfn-files

computational-chemistry software

Jul 26 '17 at 9:59 Martin - マーチン♦ 39.8k

5

votes

6

answers

9k

views

Resources for learning Chemistry

software reference-request books

Dec 15 at 17:59 Stanislav Bashkyrtsev 1,402

32

votes

1

answer

8k

views

When is it true that more nodes equals higher energy?

physical-chemistry theoretical-chemistry orbitals molecular-orbital-theory symmetry

Sep 26 '14 at 2:23 Community♦ 1

38

votes

4

answers

6k

views

What is resonance, and are resonance structures real?

resonance valence-bond-theory

Feb 8 '18 at 13:19 pentavalentcarbon 7,101

9

votes

1

answer

5k

views

Conformations of Cyclohexane

organic-chemistry stereochemistry conformers cyclohexane

Aug 19 '15 at 18:27 Community♦ 1

27

votes

1

answer

5k

views

Why is cyclooctateraene shaped like a “tub” rather than a “chair”?

organic-chemistry aromatic-compounds molecular-structure stability

Aug 17 '18 at 15:35 Divesh kumar singh 1

16

votes

1

answer

5k

views

Interpretation of TD-DFT results

quantum-chemistry spectroscopy density-functional-theory td-dft

Aug 17 '19 at 8:14 subhanjan majumder 1

108

votes

1

answer

5k

views

Is there a general consensus on the causes of the alpha-effect?

organic-chemistry thermodynamics kinetics theoretical-chemistry

May 31 '19 at 10:34 Community♦ 1

26

votes

2

answers

5k

views

Pros and cons of Cartesian vs. Z-matrix representations of molecules?

computational-chemistry

May 12 '12 at 19:25 Jiahao Chen 2,543

14

votes

1

answer

4k

views

Utility of Bent's Rule - What can Bent's rule explain that other qualitative considerations cannot?

theoretical-chemistry stereochemistry

Dec 29 '14 at 23:33 Iamchemist 1

18

votes

3

answers

4k

views

How to calculate molecular dipole moment from a known wavefunction?

quantum-chemistry computational-chemistry dipole

May 19 '17 at 15:33 Mithoron 4,160

35

votes

1

answer

4k

views

Natural Bond Orbital analysis: Significance of stabilization energy determined by 2nd order perturbation

computational-chemistry orbitals theoretical-chemistry resonance intermolecular-forces

Oct 30 '19 at 6:49 Community♦ 1

16

votes

1

answer

4k

views

Why is the 2-position of pyridine electron richer than the 4 position

computational-chemistry aromatic-compounds electronic-configuration heterocyclic-compounds

Jul 15 '18 at 17:12 Mr. I.U Jibreel 105

24

votes

2

answers

3k

views

How to find the second order perturbation to wave function?

physical-chemistry quantum-chemistry theoretical-chemistry

May 4 '16 at 4:44 Matt Champion 1

33

votes

2

answers

3k

views

Hypervalency and the octet rule

bond electronic-configuration theoretical-chemistry

Apr 27 '15 at 23:28 Community♦ 1

8

votes

2

answers

3k

views

H-NMR spectroscopy of [18]annulene

organic-chemistry aromatic-compounds nmr-spectroscopy

Dec 14 '17 at 1:22 user55119 10.5k

14

votes

3

answers

2k

views

Portable library to render 2D structural formulas as vector graphics from SMILES or InChI

molecular-structure structural-formula cheminformatics

Aug 7 '17 at 15:59 pentavalentcarbon 7,101

6

votes

1

answer

2k

views

Monoepoxidation of 1,2-dimethylcyclohexa-1,4-diene using m-CPBA

organic-chemistry organic-oxidation chemoselectivity

Oct 2 '18 at 0:34 orthocresol♦ 56.9k

15

votes

1

answer

2k

views

Why are tertiary carbocations so stable?

organic-chemistry carbocation hyperconjugation

Mar 31 '16 at 22:23 Community♦ 1

38

votes

3

answers

2k

views

Is Hexafluorocyclohexane the “Most Polar” Small Molecule?

organic-chemistry reference-request dipole

Sep 14 '17 at 10:03 Martin - マーチン♦ 39.8k

7

votes

2

answers

2k

views

Examples of molecules with D4 and C9 point groups

physical-chemistry group-theory

Sep 18 '16 at 1:39 Ivan Neretin 27.7k

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Rationalising the order of reactivity of carbonyl compounds towards nucleophiles

What is the origin of the differences between the MO schemes of O₂ and N₂?

What's the difference between PBE and B3LYP methods?

What exactly is hydrogen bonding (and does it really need fluorine, oxygen, or nitrogen)?

Carbocation stability order

What are the magnetic quantum numbers for the three real p orbitals?

Regioselectivity of acid-catalyzed ring-opening of epoxides

Derivation of the Heisenberg uncertainty principle

How can I draw metallocenes in ChemDraw?

Generating neat orbitals/surfaces from molden/wfn-files

Resources for learning Chemistry

When is it true that more nodes equals higher energy?

What is resonance, and are resonance structures real?

Conformations of Cyclohexane

Why is cyclooctateraene shaped like a “tub” rather than a “chair”?

Interpretation of TD-DFT results

Is there a general consensus on the causes of the alpha-effect?

Pros and cons of Cartesian vs. Z-matrix representations of molecules?

Utility of Bent's Rule - What can Bent's rule explain that other qualitative considerations cannot?

How to calculate molecular dipole moment from a known wavefunction?

Natural Bond Orbital analysis: Significance of stabilization energy determined by 2nd order perturbation

Why is the 2-position of pyridine electron richer than the 4 position

How to find the second order perturbation to wave function?

Hypervalency and the octet rule

H-NMR spectroscopy of [18]annulene

Portable library to render 2D structural formulas as vector graphics from SMILES or InChI

Monoepoxidation of 1,2-dimethylcyclohexa-1,4-diene using m-CPBA

Why are tertiary carbocations so stable?

Is Hexafluorocyclohexane the “Most Polar” Small Molecule?

Examples of molecules with D4 and C9 point groups